C121H101F27N18O16S5 — CID 158744774
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;4-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 158744774) has the molecular formula C121H101F27N18O16S5 and a molecular weight of 2736.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;4-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
| Compound Name | 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;4-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile |
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| PubChem CID | 158744774 |
| Molecular Formula | C121H101F27N18O16S5 |
| Molecular Weight | 2736.53 g/mol |
| Exact Mass | 2734.58 |
| IUPAC Name | 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one;4-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile |
| SMILES | CC1(F)C[C@@H](C(=O)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1.C[C@@]1(F)C[C@@H](C(=O)CCc2cc(F)cc(-c3cnc(C(F)(F)F)cn3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.N#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)cc(F)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1 |
| InChI | InChI=1S/C25H21F6N3O3S.C25H22F5N3O4S.C24H19F6N3O3S.C24H19F5N4O3S.C23H20F5N5O3S/c1-24(28)11-21(34(14-24)38(36,37)19-5-3-17(26)4-6-19)22(35)7-2-15-8-16(10-18(27)9-15)20-12-33-23(13-32-20)25(29,30)31;1-24(27)13-22(33(14-24)38(35,36)20-9-4-17(26)5-10-20)23(34)11-6-18-12-21(32-15-31-18)16-2-7-19(8-3-16)37-25(28,29)30;25-16-2-5-19(6-3-16)37(35,36)33-13-17(26)11-21(33)22(34)8-4-18-9-14(10-23(27)32-18)20-7-1-15(12-31-20)24(28,29)30;25-17-4-8-20(9-5-17)37(35,36)33-14-18(26)11-22(33)23(34)10-1-15-13-32(31-21(15)12-30)19-6-2-16(3-7-19)24(27,28)29;1-13-6-14(15-9-30-22(31-10-15)23(26,27)28)7-18(32-13)11-29-21(34)20-8-17(25)12-33(20)37(35,36)19-4-2-16(24)3-5-19/h3-6,8-10,12-13,21H,2,7,11,14H2,1H3;2-5,7-10,12,15,22H,6,11,13-14H2,1H3;1-3,5-7,9-10,12,17,21H,4,8,11,13H2;2-9,13,18,22H,1,10-11,14H2;2-7,9-10,17,20H,8,11-12H2,1H3,(H,29,34)/t21-,24+;22-,24?;17-,21+;18-,22+;17-,20+/m00111/s1 |
| InChIKey | IMTCBFSJTNPADB-KHWRAWLKSA-N |
| XLogP | 22.38 |
| TPSA | 451.13 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2736.53 |
| LogP ≤ 5 | 22.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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