C150H144F3N31O23 — CID 160814334
5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methylimidazol-1-yl)pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylpyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3R)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3S)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3,3,3-trifluoropropyl)pyrimidine-4-carboxamide (PubChem CID 160814334) has the molecular formula C150H144F3N31O23 and a molecular weight of 2805.99 g/mol. Its IUPAC name is 5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methylimidazol-1-yl)pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylpyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3R)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3S)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3,3,3-trifluoropropyl)pyrimidine-4-carboxamide.
| Compound Name | 5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methylimidazol-1-yl)pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylpyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3R)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3S)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3,3,3-trifluoropropyl)pyrimidine-4-carboxamide |
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| PubChem CID | 160814334 |
| Molecular Formula | C150H144F3N31O23 |
| Molecular Weight | 2805.99 g/mol |
| Exact Mass | 2804.10 |
| IUPAC Name | 5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methylimidazol-1-yl)pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylpyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3R)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[[(3S)-oxolan-3-yl]methyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3,3,3-trifluoropropyl)pyrimidine-4-carboxamide |
| SMILES | CN1CC[C@@](O)(C#Cc2cccc(-c3cc(-c4ccnn4C)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CCC(F)(F)F)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(C[C@@H]4CCOC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(C[C@H]4CCOC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(N)c(C(N)=O)n3)c2)C1=O.Cc1ccc(C(N)=O)nc1-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.Cc1nccn1-c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C23H21N5O3.2C23H24N4O4.C22H20N6O3.C21H19F3N4O3.C20H19N3O3.C18H17N5O3/c1-27-11-9-23(31,22(27)30)8-6-15-4-3-5-16(12-15)18-13-17(14-19(26-18)21(24)29)20-7-10-25-28(20)2;2*1-27-9-8-23(30,22(27)29)7-5-15-3-2-4-17(11-15)21-25-13-18(19(26-21)20(24)28)12-16-6-10-31-14-16;1-14-24-9-11-28(14)18-13-17(19(23)29)25-20(26-18)16-5-3-4-15(12-16)6-7-22(31)8-10-27(2)21(22)30;1-28-10-9-20(31,19(28)30)7-5-13-3-2-4-14(11-13)18-26-12-15(6-8-21(22,23)24)16(27-18)17(25)29;1-13-6-7-16(18(21)24)22-17(13)15-5-3-4-14(12-15)8-9-20(26)10-11-23(2)19(20)25;1-23-8-7-18(26,17(23)25)6-5-11-3-2-4-12(9-11)16-21-10-13(19)14(22-16)15(20)24/h3-5,7,10,12-14,31H,9,11H2,1-2H3,(H2,24,29);2*2-4,11,13,16,30H,6,8-10,12,14H2,1H3,(H2,24,28);3-5,9,11-13,31H,8,10H2,1-2H3,(H2,23,29);2-4,11-12,31H,6,8-10H2,1H3,(H2,25,29);3-7,12,26H,10-11H2,1-2H3,(H2,21,24);2-4,9-10,26H,7-8,19H2,1H3,(H2,20,24)/t23-;16-,23+;16-,23-;22-;2*20-;18-/m0100000/s1 |
| InChIKey | SESBJNZXLNUJLX-SWLXZCHOSA-N |
| XLogP | 5.96 |
| TPSA | 820.21 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2805.99 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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