C128H123F6N27O20 — CID 160836192
5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]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;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;4-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-2-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 160836192) has the molecular formula C128H123F6N27O20 and a molecular weight of 2473.55 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;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-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;4-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-2-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;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-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;4-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-2-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 | 160836192 |
| Molecular Formula | C128H123F6N27O20 |
| Molecular Weight | 2473.55 g/mol |
| Exact Mass | 2471.93 |
| IUPAC Name | 5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]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;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;4-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(2,2,2-trifluoroethylamino)pyrimidine-2-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.CN1CC[C@](O)(C#Cc2cccc(-c3nc(C(N)=O)ncc3NCC(F)(F)F)c2)C1=O |
| InChI | InChI=1S/C23H21N5O3.2C23H24N4O4.C21H19F3N4O3.C20H18F3N5O3.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;1-28-10-9-20(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;1-28-8-7-19(31,18(28)30)6-5-12-3-2-4-13(9-12)15-14(26-11-20(21,22)23)10-25-17(27-15)16(24)29;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);2-4,11-12,31H,6,8-10H2,1H3,(H2,25,29);2-4,9-10,26,31H,7-8,11H2,1H3,(H2,24,29);2-4,9-10,26H,7-8,19H2,1H3,(H2,20,24)/t23-;16-,23+;16-,23-;20-;19-;18-/m010010/s1 |
| InChIKey | SHLBAKYIWVKRMC-HSQOFMLCSA-N |
| XLogP | 5.34 |
| TPSA | 717.90 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2473.55 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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