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

C37H38FN5O2 — CID 88976442

IUPAC1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4cccnc4F)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C37H38FN5O2/c1-23(44)12-13-25-14-16-30-32(21-25)42(3)36(40-30)37(18-8-19-37)41-35(45)26-15-17-31-29(22-26)24(2)33(28-11-7-20-39-34(28)38)43(31)27-9-5-4-6-10-27/h7,11-17,20-22,27H,4-6,8-10,18-19H2,1-3H3,(H,41,45)/b13-12+
InChIKeyGQXGBEHYMSLUQN-OUKQBFOZSA-N
MW603.74 g/mol
LogP7.95
Rot. Bonds7

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

1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide (PubChem CID 88976442) has the molecular formula C37H38FN5O2 and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
PubChem CID88976442
Molecular FormulaC37H38FN5O2
Molecular Weight603.74 g/mol
Exact Mass603.30
IUPAC Name1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
SMILESCC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4cccnc4F)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C37H38FN5O2/c1-23(44)12-13-25-14-16-30-32(21-25)42(3)36(40-30)37(18-8-19-37)41-35(45)26-15-17-31-29(22-26)24(2)33(28-11-7-20-39-34(28)38)43(31)27-9-5-4-6-10-27/h7,11-17,20-22,27H,4-6,8-10,18-19H2,1-3H3,(H,41,45)/b13-12+
InChIKeyGQXGBEHYMSLUQN-OUKQBFOZSA-N
XLogP7.95
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide (CID 88976442) is 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)c(C)c(-c4cccnc4F)n5C4CCCCC4)CCC3)n(C)c2c1.
What is the InChIKey of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide?
The InChIKey is GQXGBEHYMSLUQN-OUKQBFOZSA-N. The full InChI is InChI=1S/C37H38FN5O2/c1-23(44)12-13-25-14-16-30-32(21-25)42(3)36(40-30)37(18-8-19-37)41-35(45)26-15-17-31-29(22-26)24(2)33(28-11-7-20-39-34(28)38)43(31)27-9-5-4-6-10-27/h7,11-17,20-22,27H,4-6,8-10,18-19H2,1-3H3,(H,41,45)/b13-12+.
What are the key properties of 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide?
1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide has a molecular weight of 603.74 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-fluoro-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide is sourced from PubChem (CID 88976442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).