2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid

C31H27ClN4O3 — CID 154996076

IUPAC2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3nc(C)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H27ClN4O3/c1-3-7-26(19-8-5-4-6-9-19)35-30(37)20-11-13-22(25(16-20)31(38)39)24-17-21(32)12-14-23(24)28-34-27-15-10-18(2)33-29(27)36-28/h4-6,8-17,26H,3,7H2,1-2H3,(H,35,37)(H,38,39)(H,33,34,36)
InChIKeyUVUDUBMJDNWRKU-UHFFFAOYSA-N
MW539.04 g/mol
LogP7.22
Rot. Bonds8

About 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid

2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid (PubChem CID 154996076) has the molecular formula C31H27ClN4O3 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
PubChem CID154996076
Molecular FormulaC31H27ClN4O3
Molecular Weight539.04 g/mol
Exact Mass538.18
IUPAC Name2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3nc(C)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C31H27ClN4O3/c1-3-7-26(19-8-5-4-6-9-19)35-30(37)20-11-13-22(25(16-20)31(38)39)24-17-21(32)12-14-23(24)28-34-27-15-10-18(2)33-29(27)36-28/h4-6,8-17,26H,3,7H2,1-2H3,(H,35,37)(H,38,39)(H,33,34,36)
InChIKeyUVUDUBMJDNWRKU-UHFFFAOYSA-N
XLogP7.22
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[1-(2-methoxyphenyl)butylcarbamoyl]benzoic acid
CID 154996061
2-[2-chloro-6-(4,6-difluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995933
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-(1H-benzimidazol-2-yl)phenyl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 154603336
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid?
The IUPAC name of 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid (CID 154996076) is 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid is CCCC(NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3nc(C)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid?
The InChIKey is UVUDUBMJDNWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3/c1-3-7-26(19-8-5-4-6-9-19)35-30(37)20-11-13-22(25(16-20)31(38)39)24-17-21(32)12-14-23(24)28-34-27-15-10-18(2)33-29(27)36-28/h4-6,8-17,26H,3,7H2,1-2H3,(H,35,37)(H,38,39)(H,33,34,36).
What are the key properties of 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid?
2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid has a molecular weight of 539.04 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-(1-phenylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 154996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).