1-cyclohexyl-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

C38H40FN5O3 — CID 88976447

IUPAC1-cyclohexyl-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)n5C4CCCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C38H40FN5O3/c1-23(45)11-12-25-20-32-30(21-33(25)47-4)41-37(43(32)3)38(17-8-18-38)42-36(46)26-13-15-31-29(19-26)24(2)35(27-14-16-34(39)40-22-27)44(31)28-9-6-5-7-10-28/h11-16,19-22,28H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyBXXGLLCZXMPZDX-VAWYXSNFSA-N
MW633.77 g/mol
LogP7.96
Rot. Bonds8

About 1-cyclohexyl-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-cyclohexyl-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 88976447) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 1-cyclohexyl-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-cyclohexyl-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 CID88976447
Molecular FormulaC38H40FN5O3
Molecular Weight633.77 g/mol
Exact Mass633.31
IUPAC Name1-cyclohexyl-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)n5C4CCCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O
InChIInChI=1S/C38H40FN5O3/c1-23(45)11-12-25-20-32-30(21-33(25)47-4)41-37(43(32)3)38(17-8-18-38)42-36(46)26-13-15-31-29(19-26)24(2)35(27-14-16-34(39)40-22-27)44(31)28-9-6-5-7-10-28/h11-16,19-22,28H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyBXXGLLCZXMPZDX-VAWYXSNFSA-N
XLogP7.96
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.96
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-cyclohexyl-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-cyclohexyl-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 88976447) is 1-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)n5C4CCCCC4)CCC3)n(C)c2cc1/C=C/C(C)=O.
What is the InChIKey of 1-cyclohexyl-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 BXXGLLCZXMPZDX-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-23(45)11-12-25-20-32-30(21-33(25)47-4)41-37(43(32)3)38(17-8-18-38)42-36(46)26-13-15-31-29(19-26)24(2)35(27-14-16-34(39)40-22-27)44(31)28-9-6-5-7-10-28/h11-16,19-22,28H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+.
What are the key properties of 1-cyclohexyl-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-cyclohexyl-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 633.77 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-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 88976447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).