1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one

C173H148Cl3F40N25O22S10 — CID 159626163

IUPAC1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one
SMILESC[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1.C[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2o1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(F)(F)C(F)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F8N3O3S.C26H21F5N4O4S.C26H21F5N4O3S2.C24H19Cl2F5N4O3S.C24H20ClF5N4O3S.2C23H19F6N3O3S2/c1-16-21(29)13-24(38(16)42(40,41)20-5-3-19(28)4-6-20)25(39)7-2-18-12-23(36-14-22(18)30)17-8-10-37(11-9-17)15-26(31,32)27(33,34)35;2*1-14-18(27)10-21(35(14)40(37,38)24-9-16-4-2-3-5-23(16)39-24)22(36)7-6-15-8-20(32-13-19(15)28)17-11-33-25(34-12-17)26(29,30)31;1-12-18(27)8-21(35(12)39(37,38)15-3-4-16(25)17(26)7-15)22(36)5-2-13-6-20(32-11-19(13)28)14-9-33-23(34-10-14)24(29,30)31;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-16(25)9-19(32(12)37(34,35)15-5-3-14(24)4-6-15)20(33)7-2-13-8-18(30-10-17(13)26)21-11-31-22(36-21)23(27,28)29;1-12-17(25)9-19(32(12)37(34,35)15-5-2-13(24)3-6-15)20(33)7-4-14-8-16(18(26)10-30-14)22-31-11-21(36-22)23(27,28)29/h3-6,12,14,16-17,21,24H,2,7-11,13,15H2,1H3;2*2-5,8-9,11-14,18,21H,6-7,10H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,8,10-12,16,19H,2,7,9H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t16-,21+,24-;2*14-,18+,21-;12-,18+,21-;13-,18+,21-;12-,16+,19-;12-,17+,19-/m0001100/s1
InChIKeyMONBQSIUMHKOJY-TUSYJHGPSA-N
MW4116.19 g/mol
LogP37.29
Rot. Bonds51

About 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one

1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 159626163) has the molecular formula C173H148Cl3F40N25O22S10 and a molecular weight of 4116.19 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one
PubChem CID159626163
Molecular FormulaC173H148Cl3F40N25O22S10
Molecular Weight4116.19 g/mol
Exact Mass4111.69
IUPAC Name1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one
SMILESC[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1.C[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2o1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(F)(F)C(F)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F8N3O3S.C26H21F5N4O4S.C26H21F5N4O3S2.C24H19Cl2F5N4O3S.C24H20ClF5N4O3S.2C23H19F6N3O3S2/c1-16-21(29)13-24(38(16)42(40,41)20-5-3-19(28)4-6-20)25(39)7-2-18-12-23(36-14-22(18)30)17-8-10-37(11-9-17)15-26(31,32)27(33,34)35;2*1-14-18(27)10-21(35(14)40(37,38)24-9-16-4-2-3-5-23(16)39-24)22(36)7-6-15-8-20(32-13-19(15)28)17-11-33-25(34-12-17)26(29,30)31;1-12-18(27)8-21(35(12)39(37,38)15-3-4-16(25)17(26)7-15)22(36)5-2-13-6-20(32-11-19(13)28)14-9-33-23(34-10-14)24(29,30)31;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-16(25)9-19(32(12)37(34,35)15-5-3-14(24)4-6-15)20(33)7-2-13-8-18(30-10-17(13)26)21-11-31-22(36-21)23(27,28)29;1-12-17(25)9-19(32(12)37(34,35)15-5-2-13(24)3-6-15)20(33)7-4-14-8-16(18(26)10-30-14)22-31-11-21(36-22)23(27,28)29/h3-6,12,14,16-17,21,24H,2,7-11,13,15H2,1H3;2*2-5,8-9,11-14,18,21H,6-7,10H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,8,10-12,16,19H,2,7,9H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t16-,21+,24-;2*14-,18+,21-;12-,18+,21-;13-,18+,21-;12-,16+,19-;12-,17+,19-/m0001100/s1
InChIKeyMONBQSIUMHKOJY-TUSYJHGPSA-N
XLogP37.29
TPSA616.66 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds51
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004116.19
LogP ≤ 537.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one (CID 159626163) is 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one is C[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1.C[C@@H]1[C@@H](F)C[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cccc(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2o1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2ccccc2s1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(F)(F)C(F)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is MONBQSIUMHKOJY-TUSYJHGPSA-N. The full InChI is InChI=1S/C27H29F8N3O3S.C26H21F5N4O4S.C26H21F5N4O3S2.C24H19Cl2F5N4O3S.C24H20ClF5N4O3S.2C23H19F6N3O3S2/c1-16-21(29)13-24(38(16)42(40,41)20-5-3-19(28)4-6-20)25(39)7-2-18-12-23(36-14-22(18)30)17-8-10-37(11-9-17)15-26(31,32)27(33,34)35;2*1-14-18(27)10-21(35(14)40(37,38)24-9-16-4-2-3-5-23(16)39-24)22(36)7-6-15-8-20(32-13-19(15)28)17-11-33-25(34-12-17)26(29,30)31;1-12-18(27)8-21(35(12)39(37,38)15-3-4-16(25)17(26)7-15)22(36)5-2-13-6-20(32-11-19(13)28)14-9-33-23(34-10-14)24(29,30)31;1-13-18(26)9-21(34(13)38(36,37)17-4-2-3-16(25)8-17)22(35)6-5-14-7-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-16(25)9-19(32(12)37(34,35)15-5-3-14(24)4-6-15)20(33)7-2-13-8-18(30-10-17(13)26)21-11-31-22(36-21)23(27,28)29;1-12-17(25)9-19(32(12)37(34,35)15-5-2-13(24)3-6-15)20(33)7-4-14-8-16(18(26)10-30-14)22-31-11-21(36-22)23(27,28)29/h3-6,12,14,16-17,21,24H,2,7-11,13,15H2,1H3;2*2-5,8-9,11-14,18,21H,6-7,10H2,1H3;3-4,6-7,9-12,18,21H,2,5,8H2,1H3;2-4,7-8,10-13,18,21H,5-6,9H2,1H3;3-6,8,10-12,16,19H,2,7,9H2,1H3;2-3,5-6,8,10-12,17,19H,4,7,9H2,1H3/t16-,21+,24-;2*14-,18+,21-;12-,18+,21-;13-,18+,21-;12-,16+,19-;12-,17+,19-/m0001100/s1.
What are the key properties of 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one?
1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 4116.19 g/mol, XLogP of 37.29, 51 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-1-(1-benzofuran-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3-chlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2R,4S,5R)-1-(3,4-dichlorophenyl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159626163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).