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

C38H40FN5O2 — CID 88976443

IUPAC1-cyclohexyl-2-(2-fluoro-5-methyl-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(-c4cc(C)cnc4F)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C38H40FN5O2/c1-23-19-30(35(39)40-22-23)34-25(3)29-21-27(14-16-32(29)44(34)28-9-6-5-7-10-28)36(46)42-38(17-8-18-38)37-41-31-15-13-26(12-11-24(2)45)20-33(31)43(37)4/h11-16,19-22,28H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyROIQJNGRUARXLR-VAWYXSNFSA-N
MW617.77 g/mol
LogP8.26
Rot. Bonds7

About 1-cyclohexyl-2-(2-fluoro-5-methyl-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-5-methyl-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide (PubChem CID 88976443) has the molecular formula C38H40FN5O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-fluoro-5-methyl-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-5-methyl-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
PubChem CID88976443
Molecular FormulaC38H40FN5O2
Molecular Weight617.77 g/mol
Exact Mass617.32
IUPAC Name1-cyclohexyl-2-(2-fluoro-5-methyl-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(-c4cc(C)cnc4F)n5C4CCCCC4)CCC3)n(C)c2c1
InChIInChI=1S/C38H40FN5O2/c1-23-19-30(35(39)40-22-23)34-25(3)29-21-27(14-16-32(29)44(34)28-9-6-5-7-10-28)36(46)42-38(17-8-18-38)37-41-31-15-13-26(12-11-24(2)45)20-33(31)43(37)4/h11-16,19-22,28H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyROIQJNGRUARXLR-VAWYXSNFSA-N
XLogP8.26
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 58.26
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-5-methyl-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-5-methyl-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide (CID 88976443) is 1-cyclohexyl-2-(2-fluoro-5-methyl-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-5-methyl-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-5-methyl-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(-c4cc(C)cnc4F)n5C4CCCCC4)CCC3)n(C)c2c1.
What is the InChIKey of 1-cyclohexyl-2-(2-fluoro-5-methyl-3-pyridinyl)-3-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide?
The InChIKey is ROIQJNGRUARXLR-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40FN5O2/c1-23-19-30(35(39)40-22-23)34-25(3)29-21-27(14-16-32(29)44(34)28-9-6-5-7-10-28)36(46)42-38(17-8-18-38)37-41-31-15-13-26(12-11-24(2)45)20-33(31)43(37)4/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-(2-fluoro-5-methyl-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-5-methyl-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 617.77 g/mol, XLogP of 8.26, 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-5-methyl-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 88976443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).