C149H147F4N25O18 — CID 158326269
3-amino-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;4-(difluoromethyl)-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-(2-oxopyrrolidin-1-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxy-3-methylpyridine-2-carboxamide (PubChem CID 158326269) has the molecular formula C149H147F4N25O18 and a molecular weight of 2651.96 g/mol. Its IUPAC name is 3-amino-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;4-(difluoromethyl)-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-(2-oxopyrrolidin-1-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxy-3-methylpyridine-2-carboxamide.
| Compound Name | 3-amino-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;4-(difluoromethyl)-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-(2-oxopyrrolidin-1-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxy-3-methylpyridine-2-carboxamide |
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| PubChem CID | 158326269 |
| Molecular Formula | C149H147F4N25O18 |
| Molecular Weight | 2651.96 g/mol |
| Exact Mass | 2650.13 |
| IUPAC Name | 3-amino-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;4-(difluoromethyl)-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide;6-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-methylpyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-4-(2-oxopyrrolidin-1-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxy-3-methylpyridine-2-carboxamide |
| SMILES | C=C1N(C)CC[C@@]1(O)C#Cc1cc(F)cc(-c2cc(C)cc(C(N)=O)n2)c1.C=C1N(C)CC[C@@]1(O)C#Cc1cc(F)cc(-c2cc(OC)cc(C(N)=O)n2)c1.C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2cc(C(F)F)cc(C(N)=O)n2)c1.C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2cc(C)c(N)c(C(N)=O)n2)c1.C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2cc(N3CCCC3=O)cc(C(N)=O)n2)c1.C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2nc(C)c(N)c(C(N)=O)n2)c1.COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1C |
| InChI | InChI=1S/C24H24N4O3.C21H19F2N3O2.C21H20FN3O3.C21H20FN3O2.C21H22N4O2.C21H21N3O4.C20H21N5O2/c1-16-24(31,10-12-27(16)2)9-8-17-5-3-6-18(13-17)20-14-19(15-21(26-20)23(25)30)28-11-4-7-22(28)29;1-13-21(28,8-9-26(13)2)7-6-14-4-3-5-15(10-14)17-11-16(19(22)23)12-18(25-17)20(24)27;1-13-21(27,6-7-25(13)2)5-4-14-8-15(10-16(22)9-14)18-11-17(28-3)12-19(24-18)20(23)26;1-13-8-18(24-19(9-13)20(23)26)16-10-15(11-17(22)12-16)4-5-21(27)6-7-25(3)14(21)2;1-13-11-17(24-19(18(13)22)20(23)26)16-6-4-5-15(12-16)7-8-21(27)9-10-25(3)14(21)2;1-13-17(28-3)12-16(23-18(13)19(22)25)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26;1-12-16(21)17(18(22)26)24-19(23-12)15-6-4-5-14(11-15)7-8-20(27)9-10-25(3)13(20)2/h3,5-6,13-15,31H,1,4,7,10-12H2,2H3,(H2,25,30);3-5,10-12,19,28H,1,8-9H2,2H3,(H2,24,27);8-12,27H,1,6-7H2,2-3H3,(H2,23,26);8-12,27H,2,6-7H2,1,3H3,(H2,23,26);4-6,11-12,27H,2,9-10,22H2,1,3H3,(H2,23,26);4-6,11-12,27H,9-10H2,1-3H3,(H2,22,25);4-6,11,27H,2,9-10,21H2,1,3H3,(H2,22,26)/t24-;5*21-;20-/m0000000/s1 |
| InChIKey | GPLFOZCIUVKXNT-FVJRTTGLSA-N |
| XLogP | 12.62 |
| TPSA | 676.92 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2651.96 |
| LogP ≤ 5 | 12.62 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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