2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid

C38H40FN5O3 — CID 76579075

IUPAC2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O
InChIInChI=1S/C38H40FN5O3/c1-4-24(36(46)47)19-23-11-15-29-32(20-23)44(3)37(41-29)38(17-8-18-38)42-35(45)26-12-14-28-31(21-26)43(2)34(30-16-13-27(39)22-40-30)33(28)25-9-6-5-7-10-25/h11-16,19-22,25H,4-10,17-18H2,1-3H3,(H,42,45)(H,46,47)
InChIKeyRBKQCXPYTARMPW-UHFFFAOYSA-N
MW633.77 g/mol
LogP8.00
Rot. Bonds8

About 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid

2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid (PubChem CID 76579075) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid
PubChem CID76579075
Molecular FormulaC38H40FN5O3
Molecular Weight633.77 g/mol
Exact Mass633.31
IUPAC Name2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O
InChIInChI=1S/C38H40FN5O3/c1-4-24(36(46)47)19-23-11-15-29-32(20-23)44(3)37(41-29)38(17-8-18-38)42-35(45)26-12-14-28-31(21-26)43(2)34(30-16-13-27(39)22-40-30)33(28)25-9-6-5-7-10-25/h11-16,19-22,25H,4-10,17-18H2,1-3H3,(H,42,45)(H,46,47)
InChIKeyRBKQCXPYTARMPW-UHFFFAOYSA-N
XLogP8.00
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

BI 207127
CID 56948249
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CID 166594726
Pomisartan
CID 3050407
3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidine-1-carbonyl]-indole-1-carboxylic acid dimethylamide
CID 10554403
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10602310
6-(4-Fluoro-phenyl)-3-(4-(2-methyl-imidazo[4,5-c]pyridin-3-ylmethyl)-benzoyl)-indole-1-carboxylic acid dimethylamide
CID 10602311
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 11800062
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
N,N-diisopentyl-2-(1-methyl-1H-indol-3-yl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432962

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid (CID 76579075) is 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid is CCC(=Cc1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccc(F)cn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.
What is the InChIKey of 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid?
The InChIKey is RBKQCXPYTARMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-4-24(36(46)47)19-23-11-15-29-32(20-23)44(3)37(41-29)38(17-8-18-38)42-35(45)26-12-14-28-31(21-26)43(2)34(30-16-13-27(39)22-40-30)33(28)25-9-6-5-7-10-25/h11-16,19-22,25H,4-10,17-18H2,1-3H3,(H,42,45)(H,46,47).
What are the key properties of 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid?
2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid has a molecular weight of 633.77 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid is sourced from PubChem (CID 76579075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).