(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid

C35H34FN5O3 — CID 58111274

IUPAC(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(/C=C(\F)C(=O)O)cc21
InChIInChI=1S/C35H34FN5O3/c1-40-28-20-23(12-13-24(28)30(22-8-3-4-9-22)31(40)27-10-5-6-17-37-27)32(42)39-35(15-7-16-35)34-38-26-14-11-21(18-25(36)33(43)44)19-29(26)41(34)2/h5-6,10-14,17-20,22H,3-4,7-9,15-16H2,1-2H3,(H,39,42)(H,43,44)/b25-18-
InChIKeyYDBHELWZCOFRPQ-BWAHOGKJSA-N
MW591.69 g/mol
LogP6.99
Rot. Bonds7

About (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid

(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid (PubChem CID 58111274) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid
PubChem CID58111274
Molecular FormulaC35H34FN5O3
Molecular Weight591.69 g/mol
Exact Mass591.26
IUPAC Name(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(/C=C(\F)C(=O)O)cc21
InChIInChI=1S/C35H34FN5O3/c1-40-28-20-23(12-13-24(28)30(22-8-3-4-9-22)31(40)27-10-5-6-17-37-27)32(42)39-35(15-7-16-35)34-38-26-14-11-21(18-25(36)33(43)44)19-29(26)41(34)2/h5-6,10-14,17-20,22H,3-4,7-9,15-16H2,1-2H3,(H,39,42)(H,43,44)/b25-18-
InChIKeyYDBHELWZCOFRPQ-BWAHOGKJSA-N
XLogP6.99
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 ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid (CID 58111274) is (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(/C=C(\F)C(=O)O)cc21.
What is the InChIKey of (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid?
The InChIKey is YDBHELWZCOFRPQ-BWAHOGKJSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-40-28-20-23(12-13-24(28)30(22-8-3-4-9-22)31(40)27-10-5-6-17-37-27)32(42)39-35(15-7-16-35)34-38-26-14-11-21(18-25(36)33(43)44)19-29(26)41(34)2/h5-6,10-14,17-20,22H,3-4,7-9,15-16H2,1-2H3,(H,39,42)(H,43,44)/b25-18-.
What are the key properties of (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid?
(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 591.69 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 58111274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).