C138H111F24N27O15S3 — CID 157308010
5-(5-cyano-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 157308010) has the molecular formula C138H111F24N27O15S3 and a molecular weight of 2939.73 g/mol. Its IUPAC name is 5-(5-cyano-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
| Compound Name | 5-(5-cyano-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 157308010 |
| Molecular Formula | C138H111F24N27O15S3 |
| Molecular Weight | 2939.73 g/mol |
| Exact Mass | 2937.75 |
| IUPAC Name | 5-(5-cyano-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide |
| SMILES | N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)c(F)c3)cnc2N2CC[C@@H](O)C2)c1.N#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1.N#Cc1cncc(-c2cc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)c1.O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1.O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1.O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncc(F)c2)c1 |
| InChI | InChI=1S/C24H20F3N5O2S.C23H19F5N4O3.C23H17F4N5O3.C23H20F4N4O2S.C23H18F3N5O2S.C22H17F5N4O3/c25-24(26,27)35-20-3-1-19(2-4-20)31-23(34)18-8-21(17-7-16(9-28)10-29-11-17)22(30-12-18)32-6-5-15(13-32)14-33;24-16-5-14(8-29-10-16)18-6-15(9-30-21(18)32-4-3-13(11-32)12-33)22(34)31-17-1-2-20(19(25)7-17)35-23(26,27)28;24-19-7-16(1-2-20(19)35-23(25,26)27)31-22(34)15-6-18(14-5-13(8-28)9-29-10-14)21(30-11-15)32-4-3-17(33)12-32;24-17-7-15(9-28-11-17)20-8-16(10-29-21(20)31-6-5-14(12-31)13-32)22(33)30-18-1-3-19(4-2-18)34-23(25,26)27;24-23(25,26)34-19-3-1-17(2-4-19)30-22(33)16-8-20(15-7-14(9-27)10-28-11-15)21(29-12-16)31-6-5-18(32)13-31;23-14-5-12(8-28-10-14)17-6-13(9-29-20(17)31-4-3-16(32)11-31)21(33)30-15-1-2-19(18(24)7-15)34-22(25,26)27/h1-4,7-8,10-12,15,33H,5-6,13-14H2,(H,31,34);1-2,5-10,13,33H,3-4,11-12H2,(H,31,34);1-2,5-7,9-11,17,33H,3-4,12H2,(H,31,34);1-4,7-11,14,32H,5-6,12-13H2,(H,30,33);1-4,7-8,10-12,18,32H,5-6,13H2,(H,30,33);1-2,5-10,16,32H,3-4,11H2,(H,30,33)/t15-;13-;17-;14-;18-;16-/m001011/s1 |
| InChIKey | BCSHPUPJXLGAIC-NBHYFLQISA-N |
| XLogP | 26.53 |
| TPSA | 569.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2939.73 |
| LogP ≤ 5 | 26.53 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 39 |