1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide

C37H38FN5O3 — CID 88976446

IUPAC1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide
SMILESCOc1cc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccc(F)nc4)n5C4CCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C37H38FN5O3/c1-22(44)10-11-24-19-31-29(20-32(24)46-4)40-36(42(31)3)37(16-7-17-37)41-35(45)25-12-14-30-28(18-25)23(2)34(26-13-15-33(38)39-21-26)43(30)27-8-5-6-9-27/h10-15,18-21,27H,5-9,16-17H2,1-4H3,(H,41,45)/b11-10+
InChIKeyHDQBBGQROPWLPI-ZHACJKMWSA-N
MW619.74 g/mol
LogP7.57
Rot. Bonds8

About 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide

1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide (PubChem CID 88976446) has the molecular formula C37H38FN5O3 and a molecular weight of 619.74 g/mol. Its IUPAC name is 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide
PubChem CID88976446
Molecular FormulaC37H38FN5O3
Molecular Weight619.74 g/mol
Exact Mass619.30
IUPAC Name1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide
SMILESCOc1cc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccc(F)nc4)n5C4CCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C37H38FN5O3/c1-22(44)10-11-24-19-31-29(20-32(24)46-4)40-36(42(31)3)37(16-7-17-37)41-35(45)25-12-14-30-28(18-25)23(2)34(26-13-15-33(38)39-21-26)43(30)27-8-5-6-9-27/h10-15,18-21,27H,5-9,16-17H2,1-4H3,(H,41,45)/b11-10+
InChIKeyHDQBBGQROPWLPI-ZHACJKMWSA-N
XLogP7.57
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide?
The IUPAC name of 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide (CID 88976446) is 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide.
What is the SMILES notation for 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide?
The canonical SMILES for 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide is COc1cc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4ccc(F)nc4)n5C4CCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O.
What is the InChIKey of 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide?
The InChIKey is HDQBBGQROPWLPI-ZHACJKMWSA-N. The full InChI is InChI=1S/C37H38FN5O3/c1-22(44)10-11-24-19-31-29(20-32(24)46-4)40-36(42(31)3)37(16-7-17-37)41-35(45)25-12-14-30-28(18-25)23(2)34(26-13-15-33(38)39-21-26)43(30)27-8-5-6-9-27/h10-15,18-21,27H,5-9,16-17H2,1-4H3,(H,41,45)/b11-10+.
What are the key properties of 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide?
1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide has a molecular weight of 619.74 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(6-fluoro-3-pyridinyl)-N-[1-[5-methoxy-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-3-methylindole-5-carboxamide is sourced from PubChem (CID 88976446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).