C135H116ClF20N27O19 — CID 159114862
5-(2-aminopyrimidin-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(5-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 159114862) has the molecular formula C135H116ClF20N27O19 and a molecular weight of 2836.00 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(5-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 5-(2-aminopyrimidin-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(5-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 159114862 |
| Molecular Formula | C135H116ClF20N27O19 |
| Molecular Weight | 2836.00 g/mol |
| Exact Mass | 2833.83 |
| IUPAC Name | 5-(2-aminopyrimidin-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(6-chloro-5-fluoro-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-cyano-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-6-methyl-3-pyridinyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(5-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cn1.COc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1.Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)cc1F.N#Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1.Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCCC2)cn1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnc(Cl)c(F)c2)c1 |
| InChI | InChI=1S/C23H20F4N4O3.C23H18F3N5O3.2C23H21F3N4O4.C22H17ClF4N4O3.C21H19F3N6O2/c1-13-20(24)9-14(10-28-13)19-8-15(11-29-21(19)31-7-6-17(32)12-31)22(33)30-16-2-4-18(5-3-16)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;1-33-20-7-2-14(11-27-20)19-10-15(12-28-21(19)30-9-8-17(31)13-30)22(32)29-16-3-5-18(6-4-16)34-23(24,25)26;1-33-19-8-14(10-27-12-19)20-9-15(11-28-21(20)30-7-6-17(31)13-30)22(32)29-16-2-4-18(5-3-16)34-23(24,25)26;23-19-18(24)8-12(9-28-19)17-7-13(10-29-20(17)31-6-5-15(32)11-31)21(33)30-14-1-3-16(4-2-14)34-22(25,26)27;22-21(23,24)32-16-5-3-15(4-6-16)29-19(31)13-9-17(14-11-27-20(25)28-12-14)18(26-10-13)30-7-1-2-8-30/h2-5,8-11,17,32H,6-7,12H2,1H3,(H,30,33);1-4,7-8,10-12,18,32H,5-6,13H2,(H,30,33);2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,32);2-5,8-12,17,31H,6-7,13H2,1H3,(H,29,32);1-4,7-10,15,32H,5-6,11H2,(H,30,33);3-6,9-12H,1-2,7-8H2,(H,29,31)(H2,25,27,28)/t17-;18-;2*17-;15-;/m11111./s1 |
| InChIKey | KEYNSWMFGLNBBK-QBXHKLFISA-N |
| XLogP | 24.33 |
| TPSA | 586.41 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2836.00 |
| LogP ≤ 5 | 24.33 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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