3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

C35H34FN5O3 — CID 76579073

IUPAC3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21
InChIInChI=1S/C35H34FN5O3/c1-40-28-19-23(10-12-25(28)31(22-6-3-4-7-22)32(40)27-14-11-24(36)20-37-27)33(44)39-35(16-5-17-35)34-38-26-13-8-21(9-15-30(42)43)18-29(26)41(34)2/h8-15,18-20,22H,3-7,16-17H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyDOHAGISBHBIBLP-UHFFFAOYSA-N
MW591.69 g/mol
LogP6.83
Rot. Bonds7

About 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 76579073) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
PubChem CID76579073
Molecular FormulaC35H34FN5O3
Molecular Weight591.69 g/mol
Exact Mass591.26
IUPAC Name3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21
InChIInChI=1S/C35H34FN5O3/c1-40-28-19-23(10-12-25(28)31(22-6-3-4-7-22)32(40)27-14-11-24(36)20-37-27)33(44)39-35(16-5-17-35)34-38-26-13-8-21(9-15-30(42)43)18-29(26)41(34)2/h8-15,18-20,22H,3-7,16-17H2,1-2H3,(H,39,44)(H,42,43)
InChIKeyDOHAGISBHBIBLP-UHFFFAOYSA-N
XLogP6.83
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 56.83
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
Bilb-1941
CID 56949326
(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CID 166594726
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
(E)-3-[4-[[1-[(17-cyclohexyl-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 16072643
N,N-diisopentyl-2-(1-methyl-1H-indol-3-yl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432962
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 58745693
2-(1H-indol-3-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 136024005
(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]prop-2-enoic acid
CID 144355202
US11203591, Example 240
CID 147676157
US11203591, Example 239
CID 148105895
US11203591, Example 175
CID 148428510

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 76579073) is 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2ccc(C=CC(=O)O)cc21.
What is the InChIKey of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is DOHAGISBHBIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-40-28-19-23(10-12-25(28)31(22-6-3-4-7-22)32(40)27-14-11-24(36)20-37-27)33(44)39-35(16-5-17-35)34-38-26-13-8-21(9-15-30(42)43)18-29(26)41(34)2/h8-15,18-20,22H,3-7,16-17H2,1-2H3,(H,39,44)(H,42,43).
What are the key properties of 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?
3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 591.69 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76579073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).