2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

C71H69BrF4N10O5S — CID 160705867

About 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid

2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 160705867) has the molecular formula C71H69BrF4N10O5S and a molecular weight of 1330.36 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 160705867
• Molecular Formula: C71H69BrF4N10O5S
• Molecular Weight: 1330.36 g/mol
• Exact Mass: 1328.43
• IUPAC Name: 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
• SMILES: CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)CC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ccsc5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
• InChI: InChI=1S/C36H35BrF2N6O2.C35H34F2N4O3S/c1-21(46)5-6-22-7-10-27-29(17-22)45(3)34(42-27)35(13-4-14-35)43-33(47)24-8-9-26-28(18-24)44(2)31(32-40-19-25(37)20-41-32)30(26)23-11-15-36(38,39)16-12-23;1-40-27-19-23(6-7-25(27)30(31(40)24-12-17-45-20-24)22-10-15-35(36,37)16-11-22)32(44)39-34(13-3-14-34)33-38-26-8-4-21(5-9-29(42)43)18-28(26)41(33)2/h5-10,17-20,23H,4,11-16H2,1-3H3,(H,43,47);4-9,12,17-20,22H,3,10-11,13-16H2,1-2H3,(H,39,44)(H,42,43)/b6-5+;9-5+
• InChIKey: RRFJVBAGMCKDCD-RWTVNAAOSA-N
• XLogP: 15.98
• TPSA: 183.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.36
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 160705867) is 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCC(F)(F)CC6)c(-c6ncc(Br)cn6)n(C)c5c4)CCC3)n(C)c2c1.Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5ccsc5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.

What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is RRFJVBAGMCKDCD-RWTVNAAOSA-N. The full InChI is InChI=1S/C36H35BrF2N6O2.C35H34F2N4O3S/c1-21(46)5-6-22-7-10-27-29(17-22)45(3)34(42-27)35(13-4-14-35)43-33(47)24-8-9-26-28(18-24)44(2)31(32-40-19-25(37)20-41-32)30(26)23-11-15-36(38,39)16-12-23;1-40-27-19-23(6-7-25(27)30(31(40)24-12-17-45-20-24)22-10-15-35(36,37)16-11-22)32(44)39-34(13-3-14-34)33-38-26-8-4-21(5-9-29(42)43)18-28(26)41(33)2/h5-10,17-20,23H,4,11-16H2,1-3H3,(H,43,47);4-9,12,17-20,22H,3,10-11,13-16H2,1-2H3,(H,39,44)(H,42,43)/b6-5+;9-5+.

What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid?

2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 1330.36 g/mol, XLogP of 15.98, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-1-methyl-2-thiophen-3-ylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 160705867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).