1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

C288H282F8N30O31S10 — CID 167552215

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4O)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C30H28FN3O3S.C30H29N3O4S.C29H25F2N3O2S.2C29H30FN3O3S.2C29H31N3O4S.C28H27F2N3O2S.C28H24FN3O3S.C27H27N3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)34-24-17-27(37-3)21(25(35)5-2)16-23(24)33-30(34)29-22(31)10-7-13-32-29;1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)33-23-17-27(37-3)21(24(34)5-2)16-22(23)32-30(33)29-25(35)10-7-13-31-29;1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28;2*1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;2*1-4-23(33)20-15-21-22(16-26(20)36-3)32(29(31-21)28-24(34)9-6-12-30-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;1-3-24(34)19-14-22-23(15-21(19)30)33(28(32-22)27-20(29)8-5-11-31-27)18-7-4-6-17(12-18)13-25(35)26-10-9-16(2)36-26;1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,7,10-13,16-19H,5-6,8-9,14-15H2,2-3H3;1,7,10-13,16-19,35H,5-6,8-9,14-15H2,2-3H3;1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3;2*6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3;2*6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3/t2*18-,19+;17-,18+;4*18-,19+;17-,18+;17-,19+;18-,20+/m1111111111/s1
InChIKeyCOBVJHKMXRUNQY-XFAPWEEZSA-N
MW5132.26 g/mol
LogP68.01
Rot. Bonds74

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (PubChem CID 167552215) has the molecular formula C288H282F8N30O31S10 and a molecular weight of 5132.26 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
PubChem CID167552215
Molecular FormulaC288H282F8N30O31S10
Molecular Weight5132.26 g/mol
Exact Mass5127.85
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4O)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
InChIInChI=1S/C30H28FN3O3S.C30H29N3O4S.C29H25F2N3O2S.2C29H30FN3O3S.2C29H31N3O4S.C28H27F2N3O2S.C28H24FN3O3S.C27H27N3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)34-24-17-27(37-3)21(25(35)5-2)16-23(24)33-30(34)29-22(31)10-7-13-32-29;1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)33-23-17-27(37-3)21(24(34)5-2)16-22(23)32-30(33)29-25(35)10-7-13-31-29;1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28;2*1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;2*1-4-23(33)20-15-21-22(16-26(20)36-3)32(29(31-21)28-24(34)9-6-12-30-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;1-3-24(34)19-14-22-23(15-21(19)30)33(28(32-22)27-20(29)8-5-11-31-27)18-7-4-6-17(12-18)13-25(35)26-10-9-16(2)36-26;1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,7,10-13,16-19H,5-6,8-9,14-15H2,2-3H3;1,7,10-13,16-19,35H,5-6,8-9,14-15H2,2-3H3;1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3;2*6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3;2*6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3/t2*18-,19+;17-,18+;4*18-,19+;17-,18+;17-,19+;18-,20+/m1111111111/s1
InChIKeyCOBVJHKMXRUNQY-XFAPWEEZSA-N
XLogP68.01
TPSA783.03 Ų
H-Bond Donors3
H-Bond Acceptors71
Rotatable Bonds74
Heavy Atoms367
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005132.26
LogP ≤ 568.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1071

Analyze 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate with MolForge

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What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (CID 167552215) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(F)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1.C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4O)nc4cc(C(=O)CC)c(OC)cc43)C2)s1.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.CCC(=O)c1cc2nc(-c3ncccc3O)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The InChIKey is COBVJHKMXRUNQY-XFAPWEEZSA-N. The full InChI is InChI=1S/C30H28FN3O3S.C30H29N3O4S.C29H25F2N3O2S.2C29H30FN3O3S.2C29H31N3O4S.C28H27F2N3O2S.C28H24FN3O3S.C27H27N3O3S/c1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)34-24-17-27(37-3)21(25(35)5-2)16-23(24)33-30(34)29-22(31)10-7-13-32-29;1-4-20-11-12-28(38-20)26(36)15-18-8-6-9-19(14-18)33-23-17-27(37-3)21(24(34)5-2)16-22(23)32-30(33)29-25(35)10-7-13-31-29;1-3-19-10-11-27(37-19)26(36)14-17-7-5-8-18(13-17)34-24-16-22(31)20(25(35)4-2)15-23(24)33-29(34)28-21(30)9-6-12-32-28;2*1-4-24(34)20-15-22-23(16-26(20)36-3)33(29(32-22)28-21(30)9-6-12-31-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;2*1-4-23(33)20-15-21-22(16-26(20)36-3)32(29(31-21)28-24(34)9-6-12-30-28)19-8-5-7-18(13-19)14-25(35)27-11-10-17(2)37-27;1-3-24(34)19-14-22-23(15-21(19)30)33(28(32-22)27-20(29)8-5-11-31-27)18-7-4-6-17(12-18)13-25(35)26-10-9-16(2)36-26;1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26;1-17-9-12-25(34-17)24(31)15-18-6-5-7-20(14-18)30-23-11-10-19(27(32)33-2)16-22(23)29-26(30)21-8-3-4-13-28-21/h1,7,10-13,16-19H,5-6,8-9,14-15H2,2-3H3;1,7,10-13,16-19,35H,5-6,8-9,14-15H2,2-3H3;1,6,9-12,15-18H,4-5,7-8,13-14H2,2H3;2*6,9-12,15-16,18-19H,4-5,7-8,13-14H2,1-3H3;2*6,9-12,15-16,18-19,34H,4-5,7-8,13-14H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3;3-4,8-13,16,18,20H,5-7,14-15H2,1-2H3/t2*18-,19+;17-,18+;4*18-,19+;17-,18+;17-,19+;18-,20+/m1111111111/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate has a molecular weight of 5132.26 g/mol, XLogP of 68.01, 74 rotatable bonds, 3 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-2-(3-fluoro-2-pyridinyl)benzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-hydroxy-2-pyridinyl)-6-methoxybenzimidazol-5-yl]propan-1-one;1-[6-fluoro-2-(3-fluoro-2-pyridinyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;bis(1-[2-(3-fluoro-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[2-(3-hydroxy-2-pyridinyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate;methyl 1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 167552215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).