About 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100193) has the molecular formula C23H20FN7O4
and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| PubChem CID | 166100193 |
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| Molecular Formula | C23H20FN7O4 |
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| Molecular Weight | 477.46 g/mol |
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| Exact Mass | 477.16 |
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| IUPAC Name | 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| SMILES | CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccc(F)cc1C#N |
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| InChI | InChI=1S/C23H20FN7O4/c1-12(18(14-8-26-30(2)10-14)17-5-4-15(24)6-13(17)7-25)21-29-19(20(32)23(34)31(21)3)22(33)28-16-9-27-35-11-16/h4-6,8-12,18,32H,1-3H3,(H,28,33) |
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| InChIKey | IXNDMESPQROLIL-UHFFFAOYSA-N |
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| XLogP | 2.41 |
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| TPSA | 151.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.46 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100193) is 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is IXNDMESPQROLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O4/c1-12(18(14-8-26-30(2)10-14)17-5-4-15(24)6-13(17)7-25)21-29-19(20(32)23(34)31(21)3)22(33)28-16-9-27-35-11-16/h4-6,8-12,18,32H,1-3H3,(H,28,33).
What are the key properties of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 477.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).