C128H124F3N31O18 — CID 161005261
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-fluoropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrazin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide (PubChem CID 161005261) has the molecular formula C128H124F3N31O18 and a molecular weight of 2441.59 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-fluoropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrazin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide.
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-fluoropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrazin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide |
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| PubChem CID | 161005261 |
| Molecular Formula | C128H124F3N31O18 |
| Molecular Weight | 2441.59 g/mol |
| Exact Mass | 2439.97 |
| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(2-fluoropyrimidin-4-yl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrazin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-2-ylpyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide |
| SMILES | Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2ccccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2cnccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CC2)n(-c2ncccn2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(F)n2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccc(F)cc2)n1 |
| InChI | InChI=1S/C23H23N5O3.2C22H22N6O3.C21H21FN4O3.C21H19FN4O3.C19H17FN6O3/c1-15-13-19(28(27-15)20-9-5-6-12-24-20)22(30)26-18(14-16-7-3-2-4-8-16)21(29)23(31)25-17-10-11-17;1-14-12-18(28(27-14)22-23-10-5-11-24-22)20(30)26-17(13-15-6-3-2-4-7-15)19(29)21(31)25-16-8-9-16;1-14-11-18(28(27-14)19-13-23-9-10-24-19)21(30)26-17(12-15-5-3-2-4-6-15)20(29)22(31)25-16-7-8-16;2*1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13;1-11-9-14(26(25-11)15-7-8-22-19(20)24-15)18(29)23-13(16(27)17(21)28)10-12-5-3-2-4-6-12/h2-9,12-13,17-18H,10-11,14H2,1H3,(H,25,31)(H,26,30);2-7,10-12,16-17H,8-9,13H2,1H3,(H,25,31)(H,26,30);2-6,9-11,13,16-17H,7-8,12H2,1H3,(H,25,31)(H,26,30);2-10,12,17,19,27H,11H2,1H3,(H2,23,28)(H,24,29);2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29);2-9,13H,10H2,1H3,(H2,21,28)(H,23,29) |
| InChIKey | TWKMTORJAOVVPI-UHFFFAOYSA-N |
| XLogP | 7.62 |
| TPSA | 693.90 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2441.59 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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