C166H158Cl2F21N31O19 — CID 158998244
6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 158998244) has the molecular formula C166H158Cl2F21N31O19 and a molecular weight of 3361.15 g/mol. Its IUPAC name is 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158998244 |
| Molecular Formula | C166H158Cl2F21N31O19 |
| Molecular Weight | 3361.15 g/mol |
| Exact Mass | 3358.14 |
| IUPAC Name | 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CC(C)(O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1.Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCC(C(C)(C)O)C2)cn1.Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1.NC[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccnc2F)c1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 |
| InChI | InChI=1S/C26H27F3N4O3.C25H25F3N4O3.C24H24F3N5O3.C24H24F3N5O2.C23H22F3N5O2.2C22H18ClF3N4O3/c1-16-4-5-17(13-30-16)22-12-18(14-31-23(22)33-11-10-19(15-33)25(2,3)35)24(34)32-20-6-8-21(9-7-20)36-26(27,28)29;1-24(2,34)18-9-11-32(15-18)22-21(16-4-3-10-29-13-16)12-17(14-30-22)23(33)31-19-5-7-20(8-6-19)35-25(26,27)28;1-34-21-7-2-16(12-29-21)20-10-17(13-30-22(20)32-9-8-15(11-28)14-32)23(33)31-18-3-5-19(6-4-18)35-24(25,26)27;1-15-2-3-17(12-29-15)21-10-18(13-30-22(21)32-9-8-16(11-28)14-32)23(33)31-19-4-6-20(7-5-19)34-24(25,26)27;24-23(25,26)33-19-5-3-18(4-6-19)30-22(32)17-10-20(16-2-1-8-28-12-16)21(29-13-17)31-9-7-15(11-27)14-31;23-22(25,26)33-18-3-1-16(2-4-18)29-21(32)14-8-19(13-7-15(24)11-27-9-13)20(28-10-14)30-6-5-17(31)12-30;23-22(25,26)33-16-5-3-14(4-6-16)29-21(32)13-10-18(17-2-1-8-27-19(17)24)20(28-11-13)30-9-7-15(31)12-30/h4-9,12-14,19,35H,10-11,15H2,1-3H3,(H,32,34);3-8,10,12-14,18,34H,9,11,15H2,1-2H3,(H,31,33);2-7,10,12-13,15H,8-9,11,14,28H2,1H3,(H,31,33);2-7,10,12-13,16H,8-9,11,14,28H2,1H3,(H,31,33);1-6,8,10,12-13,15H,7,9,11,14,27H2,(H,30,32);1-4,7-11,17,31H,5-6,12H2,(H,29,32);1-6,8,10-11,15,31H,7,9,12H2,(H,29,32)/t;;15-;16-;15-;17-;15-/m..00011/s1 |
| InChIKey | JRACBUSGRAWIMP-RCWCSONRSA-N |
| XLogP | 31.20 |
| TPSA | 639.66 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 239 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3361.15 |
| LogP ≤ 5 | 31.20 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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