C147H120F35N17O20S6 — CID 158696565
3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 158696565) has the molecular formula C147H120F35N17O20S6 and a molecular weight of 3302.01 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.
| Compound Name | 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one |
|---|---|
| PubChem CID | 158696565 |
| Molecular Formula | C147H120F35N17O20S6 |
| Molecular Weight | 3302.01 g/mol |
| Exact Mass | 3299.67 |
| IUPAC Name | 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one |
| SMILES | COc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.COc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)cc(F)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1 |
| InChI | InChI=1S/C26H23F5N2O4S.C25H22F5N3O4S.C24H18F7N3O3S.3C24H19F6N3O3S/c1-37-21-11-16(10-18(12-21)17-3-9-25(32-14-17)26(29,30)31)2-8-24(34)23-13-20(28)15-33(23)38(35,36)22-6-4-19(27)5-7-22;1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20;25-14-2-4-16(5-3-14)38(36,37)34-12-15(26)9-19(34)20(35)7-6-18-23(28)22(17(27)11-32-18)13-1-8-21(33-10-13)24(29,30)31;25-16-3-5-18(6-4-16)37(35,36)33-13-17(26)11-20(33)21(34)7-1-14-9-19(32-23(27)10-14)15-2-8-22(31-12-15)24(28,29)30;25-16-2-5-19(6-3-16)37(35,36)33-13-17(26)11-20(33)21(34)7-4-18-9-15(10-23(27)32-18)14-1-8-22(31-12-14)24(28,29)30;25-15-2-5-17(6-3-15)37(35,36)33-10-9-19(26)23(33)21(34)7-4-16-11-18(20(27)13-31-16)14-1-8-22(32-12-14)24(28,29)30/h3-7,9-12,14,20,23H,2,8,13,15H2,1H3;2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3;1-5,8,10-11,15,19H,6-7,9,12H2;2-6,8-10,12,17,20H,1,7,11,13H2;1-3,5-6,8-10,12,17,20H,4,7,11,13H2;1-3,5-6,8,11-13,19,23H,4,7,9-10H2/t20-,23+;18-,21+;15-,19+;2*17-,20+;19-,23-/m111110/s1 |
| InChIKey | IHACETXNRRLVNW-LFTGPGCOSA-N |
| XLogP | 28.94 |
| TPSA | 486.95 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 225 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3302.01 |
| LogP ≤ 5 | 28.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|