C132H128F7N21O20 — CID 161103300
3-amino-6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-3-(3,3,3-trifluoropropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxypropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(oxetan-3-ylmethyl)pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 161103300) has the molecular formula C132H128F7N21O20 and a molecular weight of 2461.59 g/mol. Its IUPAC name is 3-amino-6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-3-(3,3,3-trifluoropropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxypropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(oxetan-3-ylmethyl)pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide.
| Compound Name | 3-amino-6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-3-(3,3,3-trifluoropropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxypropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(oxetan-3-ylmethyl)pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 161103300 |
| Molecular Formula | C132H128F7N21O20 |
| Molecular Weight | 2461.59 g/mol |
| Exact Mass | 2459.95 |
| IUPAC Name | 3-amino-6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;5-(cyclopropylmethyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]-3-(3,3,3-trifluoropropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(3-methoxypropyl)pyridine-2-carboxamide;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(oxetan-3-ylmethyl)pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide |
| SMILES | C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2nc(C(N)=O)c(CCC(F)(F)F)cc2F)c1.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3ccc(CC4COC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3ccc(N)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CC4CC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CC4COC4)c(C(N)=O)n3)c2)C1=O.COCCCc1ccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O |
| InChI | InChI=1S/C23H21F4N3O2.C23H22FN3O4.C23H24FN3O4.C22H22N4O4.C22H22N4O3.C19H17FN4O3/c1-14-22(32,10-11-30(14)2)8-6-15-4-3-5-16(12-15)19-18(24)13-17(7-9-23(25,26)27)20(29-19)21(28)31;1-27-9-8-23(30,22(27)29)7-6-14-2-4-18(24)17(11-14)19-5-3-16(10-15-12-31-13-15)20(26-19)21(25)28;1-27-12-11-23(30,22(27)29)10-9-15-5-7-18(24)17(14-15)19-8-6-16(4-3-13-31-2)20(26-19)21(25)28;1-26-8-7-22(29,21(26)28)6-5-14-3-2-4-16(9-14)20-24-11-17(10-15-12-30-13-15)18(25-20)19(23)27;1-26-10-9-22(29,21(26)28)8-7-14-3-2-4-16(11-14)20-24-13-17(12-15-5-6-15)18(25-20)19(23)27;1-24-9-8-19(27,18(24)26)7-6-11-2-3-13(20)12(10-11)15-5-4-14(21)16(23-15)17(22)25/h3-5,12-13,32H,1,7,9-11H2,2H3,(H2,28,31);2-5,11,15,30H,8-10,12-13H2,1H3,(H2,25,28);5-8,14,30H,3-4,11-13H2,1-2H3,(H2,25,28);2-4,9,11,15,29H,7-8,10,12-13H2,1H3,(H2,23,27);2-4,11,13,15,29H,5-6,9-10,12H2,1H3,(H2,23,27);2-5,10,27H,8-9,21H2,1H3,(H2,22,25)/t22-;2*23-;2*22-;19-/m000000/s1 |
| InChIKey | UISHWYUJNBWCEO-VLXRAKBWSA-N |
| XLogP | 8.07 |
| TPSA | 641.54 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2461.59 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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