C152H135Cl3F19N37O17S3 — CID 158398796
6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 158398796) has the molecular formula C152H135Cl3F19N37O17S3 and a molecular weight of 3315.52 g/mol. Its IUPAC name is 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
| Compound Name | 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158398796 |
| Molecular Formula | C152H135Cl3F19N37O17S3 |
| Molecular Weight | 3315.52 g/mol |
| Exact Mass | 3311.88 |
| IUPAC Name | 6-[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide;6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide |
| SMILES | CC(=O)NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1.NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](CO)C2)c(-c2cncnc2)c1.O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2cncnc2)c1 |
| InChI | InChI=1S/C24H23ClF2N6O3.C22H21ClF2N6O2.C22H20F3N5O2S.C21H18ClF2N5O3.C21H17F4N5O3.2C21H18F3N5O2S/c1-15(34)30-9-16-6-7-33(13-16)22-21(18-10-28-14-29-11-18)8-17(12-31-22)23(35)32-19-2-4-20(5-3-19)36-24(25,26)27;23-22(24,25)33-18-3-1-17(2-4-18)30-21(32)15-7-19(16-9-27-13-28-10-16)20(29-11-15)31-6-5-14(8-26)12-31;23-22(24,25)33-18-3-1-17(2-4-18)29-21(32)15-7-19(16-8-26-13-27-9-16)20(28-10-15)30-6-5-14(11-30)12-31;22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29;22-17-6-14(1-2-18(17)33-21(23,24)25)29-20(32)12-5-16(13-7-26-11-27-8-13)19(28-9-12)30-4-3-15(31)10-30;2*22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h2-5,8,10-12,14,16H,6-7,9,13H2,1H3,(H,30,34)(H,32,35);1-4,7,9-11,13-14H,5-6,8,12,26H2,(H,30,32);1-4,7-10,13-14,31H,5-6,11-12H2,(H,29,32);1-4,7-10,12,16,30H,5-6,11H2,(H,28,31);1-2,5-9,11,15,31H,3-4,10H2,(H,29,32);2*1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-;2*14-;16-;15-;2*16-/m1001110/s1 |
| InChIKey | GXVSJGLEJHBCSJ-VULHQRNESA-N |
| XLogP | 26.76 |
| TPSA | 690.26 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3315.52 |
| LogP ≤ 5 | 26.76 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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