ChemFOnt: Showing chemical card for 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid (CFc000237334)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:36 UTC

Chemfont ID

CFc000237334

Molecule Identification

Common Name

1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid

Definition

1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylate	Generator
1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylate	HMDB
1-(5-(2-Cyclopropyl-5,7-dimethylimidazo(4,5-b)pyridin-3-ylmethyl)thiophen-2-yl)cyclopent-3-enecarboxylic acid	HMDB

Chemical Formula

C₂₂H₂₃N₃O₂S

Average Molecular Weight

393.51

Monoisotopic Molecular Weight

393.151098167

IUPAC Name

1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid

Traditional Name

1-[5-({2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1

InChI Identifier

InChI=1S/C22H23N3O2S/c1-13-11-14(2)23-20-18(13)24-19(15-5-6-15)25(20)12-16-7-8-17(28-16)22(21(26)27)9-3-4-10-22/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,26,27)

InChI Key

WAOGHRFLOKDOJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Methylpyridine
2,5-disubstituted thiophene
N-substituted imidazole
Pyridine
Azole
Imidazole
Thiophene
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.32 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257810

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8128097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9952487

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid (CFc000237334)

MOL for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D MOL for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D SDF for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D-SDF for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

PDB for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D PDB for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

SMILES for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

INCHI for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

Structure for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D Structure for CFc000237334 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)