3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid

C24H21ClN4O3 — CID 172633156

IUPAC3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid
SMILESCN(C)c1ccc(-n2c(=O)n(C3(c4cccc(C(=O)O)c4)CC3)c3ncc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN4O3/c1-27(2)18-6-8-19(9-7-18)28-20-13-17(25)14-26-21(20)29(23(28)32)24(10-11-24)16-5-3-4-15(12-16)22(30)31/h3-9,12-14H,10-11H2,1-2H3,(H,30,31)
InChIKeyCATPXOAIOVGCGX-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.14
Rot. Bonds5

About 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid

3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid (PubChem CID 172633156) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid
PubChem CID172633156
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid
SMILESCN(C)c1ccc(-n2c(=O)n(C3(c4cccc(C(=O)O)c4)CC3)c3ncc(Cl)cc32)cc1
InChIInChI=1S/C24H21ClN4O3/c1-27(2)18-6-8-19(9-7-18)28-20-13-17(25)14-26-21(20)29(23(28)32)24(10-11-24)16-5-3-4-15(12-16)22(30)31/h3-9,12-14H,10-11H2,1-2H3,(H,30,31)
InChIKeyCATPXOAIOVGCGX-UHFFFAOYSA-N
XLogP4.14
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
CID 56951515
4-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
CID 56951625
2-[3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propyl]benzoic acid
CID 56951626
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190458
N-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzamide
CID 167830641
3-(1-methyl-2-oxo-1H,2H,3H-imidazo(4,5-b)pyridin-6-yl)benzoic acid
CID 75476643
3-[5-(3-Azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-4-chlorobenzoic acid
CID 90078246
4-[1-(2,6-Dichlorobenzoyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118007777
4-[5-(3-Azabicyclo[3.1.0]hexan-3-yl)-6-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-pyridinyl]-3-chlorobenzoic acid
CID 145696155
3-[1-[6-Chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]-5-fluorobenzoic acid
CID 172340103
3-[1-[6-Chloro-1-[4-(7-oxa-2-azaspiro[3.5]nonane-2-carbonyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]-5-fluorobenzoic acid
CID 172340122
3-[[5-Chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 172632714

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid (CID 172633156) is 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid is CN(C)c1ccc(-n2c(=O)n(C3(c4cccc(C(=O)O)c4)CC3)c3ncc(Cl)cc32)cc1.
What is the InChIKey of 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid?
The InChIKey is CATPXOAIOVGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-27(2)18-6-8-19(9-7-18)28-20-13-17(25)14-26-21(20)29(23(28)32)24(10-11-24)16-5-3-4-15(12-16)22(30)31/h3-9,12-14H,10-11H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid?
3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-chloro-1-[4-(dimethylamino)phenyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]cyclopropyl]benzoic acid is sourced from PubChem (CID 172633156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).