2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid

C36H35ClN4O4 — CID 69471542

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H35ClN4O4/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44)
InChIKeyAGSOHADAYIJAJX-UHFFFAOYSA-N
MW623.15 g/mol
LogP8.34
Rot. Bonds9

About 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 69471542) has the molecular formula C36H35ClN4O4 and a molecular weight of 623.15 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID69471542
Molecular FormulaC36H35ClN4O4
Molecular Weight623.15 g/mol
Exact Mass622.23
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C36H35ClN4O4/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44)
InChIKeyAGSOHADAYIJAJX-UHFFFAOYSA-N
XLogP8.34
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.15
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk-923295a
CID 46898058
3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24769543
3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 24769604
3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 44562301
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[[5-Chloro-2-(3-pyridyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10187091
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-Chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845103
2-[4-[[4-(4-Chlorophenyl)-2-methyl-pyrimidin-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845263
2-[4-[[2-(4-Chlorophenyl)-3-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845264
2-[4-[[3-(4-Chlorophenyl)-2-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845265
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845436

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 69471542) is 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid is CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)cnc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is AGSOHADAYIJAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O4/c1-22(2)39-35(42)25-12-17-31(23-8-13-28(37)14-9-23)27(18-25)21-45-30-15-10-24(11-16-30)33-40-32-19-26(36(43)44)20-38-34(32)41(33)29-6-4-3-5-7-29/h8-20,22,29H,3-7,21H2,1-2H3,(H,39,42)(H,43,44).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 623.15 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 69471542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).