1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

C140H139Cl2F4N15O11S5 — CID 167644578

About 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one

1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (PubChem CID 167644578) has the molecular formula C140H139Cl2F4N15O11S5 and a molecular weight of 2514.98 g/mol. Its IUPAC name is 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
• PubChem CID: 167644578
• Molecular Formula: C140H139Cl2F4N15O11S5
• Molecular Weight: 2514.98 g/mol
• Exact Mass: 2511.87
• IUPAC Name: 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
• SMILES: CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1Cl.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1O.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1Cl.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2sc(C)cc2F)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1
• InChI: InChI=1S/C28H27ClFN3O2S.C28H28ClN3O2S.C28H27F2N3O2S.C28H28FN3O2S.C28H29N3O3S/c1-3-24(34)19-14-22-23(15-20(19)29)33(28(32-22)27-21(30)8-5-11-31-27)18-7-4-6-17(12-18)13-25(35)26-10-9-16(2)36-26;1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27;1-3-24(34)19-8-9-23-22(14-19)32-27(21-6-4-5-11-31-21)33(23)20-12-18(15-28(29,30)16-20)13-25(35)26-10-7-17(2)36-26;1-3-25(33)19-10-11-24-23(16-19)31-28(22-9-4-5-12-30-22)32(24)20-8-6-7-18(14-20)15-26(34)27-21(29)13-17(2)35-27;1-3-24(32)20-15-22-23(16-25(20)33)31(28(30-22)21-9-4-5-12-29-21)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27/h5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3;4-11,14,18,20H,3,12-13,15-16H2,1-2H3;4-5,9-13,16,18,20H,3,6-8,14-15H2,1-2H3;4-5,9-12,15-16,18-19,33H,3,6-8,13-14H2,1-2H3/t17-,18+;18-,19+;18-,20-;18-,20+;18-,19+/m11011/s1
• InChIKey: PRBPPVFQDYAGKS-MIGGSOEXSA-N
• XLogP: 36.86
• TPSA: 344.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.98
LogP ≤ 5	36.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one (CID 167644578) is 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1Cl.CCC(=O)c1cc2nc(-c3ccccn3)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1O.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1Cl.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2sc(C)cc2F)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1.

What is the InChIKey of 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

The InChIKey is PRBPPVFQDYAGKS-MIGGSOEXSA-N. The full InChI is InChI=1S/C28H27ClFN3O2S.C28H28ClN3O2S.C28H27F2N3O2S.C28H28FN3O2S.C28H29N3O3S/c1-3-24(34)19-14-22-23(15-20(19)29)33(28(32-22)27-21(30)8-5-11-31-27)18-7-4-6-17(12-18)13-25(35)26-10-9-16(2)36-26;1-3-25(33)20-15-23-24(16-21(20)29)32(28(31-23)22-9-4-5-12-30-22)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27;1-3-24(34)19-8-9-23-22(14-19)32-27(21-6-4-5-11-31-21)33(23)20-12-18(15-28(29,30)16-20)13-25(35)26-10-7-17(2)36-26;1-3-25(33)19-10-11-24-23(16-19)31-28(22-9-4-5-12-30-22)32(24)20-8-6-7-18(14-20)15-26(34)27-21(29)13-17(2)35-27;1-3-24(32)20-15-22-23(16-25(20)33)31(28(30-22)21-9-4-5-12-29-21)19-8-6-7-18(13-19)14-26(34)27-11-10-17(2)35-27/h5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3;4-11,14,18,20H,3,12-13,15-16H2,1-2H3;4-5,9-13,16,18,20H,3,6-8,14-15H2,1-2H3;4-5,9-12,15-16,18-19,33H,3,6-8,13-14H2,1-2H3/t17-,18+;18-,19+;18-,20-;18-,20+;18-,19+/m11011/s1.

What are the key properties of 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one?

1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one has a molecular weight of 2514.98 g/mol, XLogP of 36.86, 35 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;1-[6-chloro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,5S)-3,3-difluoro-5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(3-fluoro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[6-hydroxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167644578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).