About 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-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-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100071) has the molecular formula C24H22FN7O4
and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-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-ethylpyrazol-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 | 166100071 |
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| Molecular Formula | C24H22FN7O4 |
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| Molecular Weight | 491.48 g/mol |
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| Exact Mass | 491.17 |
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| IUPAC Name | 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| SMILES | CCn1cc(C(c2ccc(F)cc2C#N)C(C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1 |
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| InChI | InChI=1S/C24H22FN7O4/c1-4-32-11-15(9-27-32)19(18-6-5-16(25)7-14(18)8-26)13(2)22-30-20(21(33)24(35)31(22)3)23(34)29-17-10-28-36-12-17/h5-7,9-13,19,33H,4H2,1-3H3,(H,29,34) |
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| InChIKey | LBEJBLHGIRQAOG-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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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 | 7 |
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| Heavy Atoms | 36 |
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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 | 491.48 |
| LogP ≤ 5 | 2.89 |
| 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-ethylpyrazol-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-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100071) is 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CCn1cc(C(c2ccc(F)cc2C#N)C(C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1.
What is the InChIKey of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is LBEJBLHGIRQAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O4/c1-4-32-11-15(9-27-32)19(18-6-5-16(25)7-14(18)8-26)13(2)22-30-20(21(33)24(35)31(22)3)23(34)29-17-10-28-36-12-17/h5-7,9-13,19,33H,4H2,1-3H3,(H,29,34).
What are the key properties of 2-[1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-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-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 2.89, 7 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-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).