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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide

C223H222Cl3F4N27O18S8 — CID 167656613

IUPAC1-[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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide
SMILESCCC(=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)cc2Cl)C1.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]1CCC[C@@H](CC(=O)c2sc(C)cc2OC)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1.Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1
InChIInChI=1S/C29H31N3O3S.C28H27ClFN3O2S.2C28H28ClN3O2S.C28H27F2N3O2S.C28H28FN3O2S.C28H29N3O3S.C26H24N6O2S/c1-4-25(33)20-11-12-24-23(17-20)31-29(22-10-5-6-13-30-22)32(24)21-9-7-8-19(15-21)16-26(34)28-27(35-3)14-18(2)36-28;1-3-24(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)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;1-3-25(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;1-15-8-9-23(35-15)26(34)30-16-5-4-6-17(11-16)32-22-13-20-18(25(33)29-14-28-20)12-21(22)31-24(32)19-7-2-3-10-27-19/h5-6,10-14,17,19,21H,4,7-9,15-16H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;4-5,9-13,16,18,20H,3,6-8,14-15H2,1-2H3;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;2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,34)(H,28,29,33)/t19-,21+;17-,18+;18-,20+;18-,19+;18-,20-;18-,20+;18-,19+;16-,17+/m11110111/s1
InChIKeyRIVMCHSPZZWZBS-CNZZEQQMSA-N
MW4007.29 g/mol
LogP56.27
Rot. Bonds54

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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide

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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 167656613) has the molecular formula C223H222Cl3F4N27O18S8 and a molecular weight of 4007.29 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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name1-[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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide
PubChem CID167656613
Molecular FormulaC223H222Cl3F4N27O18S8
Molecular Weight4007.29 g/mol
Exact Mass4002.41
IUPAC Name1-[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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide
SMILESCCC(=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)cc2Cl)C1.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]1CCC[C@@H](CC(=O)c2sc(C)cc2OC)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1.Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1
InChIInChI=1S/C29H31N3O3S.C28H27ClFN3O2S.2C28H28ClN3O2S.C28H27F2N3O2S.C28H28FN3O2S.C28H29N3O3S.C26H24N6O2S/c1-4-25(33)20-11-12-24-23(17-20)31-29(22-10-5-6-13-30-22)32(24)21-9-7-8-19(15-21)16-26(34)28-27(35-3)14-18(2)36-28;1-3-24(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)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;1-3-25(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;1-15-8-9-23(35-15)26(34)30-16-5-4-6-17(11-16)32-22-13-20-18(25(33)29-14-28-20)12-21(22)31-24(32)19-7-2-3-10-27-19/h5-6,10-14,17,19,21H,4,7-9,15-16H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;4-5,9-13,16,18,20H,3,6-8,14-15H2,1-2H3;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;2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,34)(H,28,29,33)/t19-,21+;17-,18+;18-,20+;18-,19+;18-,20-;18-,20+;18-,19+;16-,17+/m11110111/s1
InChIKeyRIVMCHSPZZWZBS-CNZZEQQMSA-N
XLogP56.27
TPSA588.97 Ų
H-Bond Donors3
H-Bond Acceptors51
Rotatable Bonds54
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004007.29
LogP ≤ 556.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1051

Analyze 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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide with MolForge

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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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?
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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide (CID 167656613) 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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide.
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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?
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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide 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)cc2Cl)C1.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]1CCC[C@@H](CC(=O)c2sc(C)cc2OC)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@H]1C[C@@H](CC(=O)c2ccc(C)s2)CC(F)(F)C1.Cc1ccc(C(=O)N[C@@H]2CCC[C@H](n3c(-c4ccccn4)nc4cc5c(=O)[nH]cnc5cc43)C2)s1.
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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is RIVMCHSPZZWZBS-CNZZEQQMSA-N. The full InChI is InChI=1S/C29H31N3O3S.C28H27ClFN3O2S.2C28H28ClN3O2S.C28H27F2N3O2S.C28H28FN3O2S.C28H29N3O3S.C26H24N6O2S/c1-4-25(33)20-11-12-24-23(17-20)31-29(22-10-5-6-13-30-22)32(24)21-9-7-8-19(15-21)16-26(34)28-27(35-3)14-18(2)36-28;1-3-24(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)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;1-3-25(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;1-15-8-9-23(35-15)26(34)30-16-5-4-6-17(11-16)32-22-13-20-18(25(33)29-14-28-20)12-21(22)31-24(32)19-7-2-3-10-27-19/h5-6,10-14,17,19,21H,4,7-9,15-16H2,1-3H3;5,8-11,14-15,17-18H,3-4,6-7,12-13H2,1-2H3;4-5,9-13,16,18,20H,3,6-8,14-15H2,1-2H3;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;2-3,7-10,12-14,16-17H,4-6,11H2,1H3,(H,30,34)(H,28,29,33)/t19-,21+;17-,18+;18-,20+;18-,19+;18-,20-;18-,20+;18-,19+;16-,17+/m11110111/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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide?
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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 4007.29 g/mol, XLogP of 56.27, 54 rotatable bonds, 3 hydrogen bond donors, and 51 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-[1-[(1S,3R)-3-[2-(3-chloro-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-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-[1-[(1S,3R)-3-[2-(3-methoxy-5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;5-methyl-N-[(1R,3S)-3-(8-oxo-2-pyridin-2-yl-7H-imidazo[4,5-g]quinazolin-3-yl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 167656613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).