C157H149ClF20N40O17 — CID 157098816
6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[3-(dimethylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 157098816) has the molecular formula C157H149ClF20N40O17 and a molecular weight of 3283.59 g/mol. Its IUPAC name is 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[3-(dimethylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[3-(dimethylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 157098816 |
| Molecular Formula | C157H149ClF20N40O17 |
| Molecular Weight | 3283.59 g/mol |
| Exact Mass | 3281.14 |
| IUPAC Name | 6-(3-acetamidopyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[3-(dimethylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CC(=O)NC1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.CC(C)(O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.CN(C)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.CN[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.NC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2cncnc2)c1 |
| InChI | InChI=1S/C24H24F3N5O3.C23H21F3N6O3.C23H23F3N6O2.3C22H21F3N6O2.C21H18ClF2N5O3/c1-23(2,34)17-7-8-32(13-17)21-20(16-10-28-14-29-11-16)9-15(12-30-21)22(33)31-18-3-5-19(6-4-18)35-24(25,26)27;1-14(33)30-18-6-7-32(12-18)21-20(16-9-27-13-28-10-16)8-15(11-29-21)22(34)31-17-2-4-19(5-3-17)35-23(24,25)26;1-31(2)18-7-8-32(13-18)21-20(16-10-27-14-28-11-16)9-15(12-29-21)22(33)30-17-3-5-19(6-4-17)34-23(24,25)26;1-26-17-6-7-31(12-17)20-19(15-9-27-13-28-10-15)8-14(11-29-20)21(32)30-16-2-4-18(5-3-16)33-22(23,24)25;2*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;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/h3-6,9-12,14,17,34H,7-8,13H2,1-2H3,(H,31,33);2-5,8-11,13,18H,6-7,12H2,1H3,(H,30,33)(H,31,34);3-6,9-12,14,18H,7-8,13H2,1-2H3,(H,30,33);2-5,8-11,13,17,26H,6-7,12H2,1H3,(H,30,32);2*1-4,7,9-11,13-14H,5-6,8,12,26H2,(H,30,32);1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t;;;17-;2*14-;16-/m...0100/s1 |
| InChIKey | AFNFKTKZQIWGNR-JAVJISMISA-N |
| XLogP | 25.49 |
| TPSA | 698.55 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 235 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3283.59 |
| LogP ≤ 5 | 25.49 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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