About 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide (PubChem CID 118978465) has the molecular formula C28H25FN6O4
and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide |
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| PubChem CID | 118978465 |
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| Molecular Formula | C28H25FN6O4 |
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| Molecular Weight | 528.54 g/mol |
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| Exact Mass | 528.19 |
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| IUPAC Name | 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide |
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| SMILES | COc1cn(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N |
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| InChI | InChI=1S/C28H25FN6O4/c1-16-4-5-17(14-30)21(10-16)22-13-26(36)35(15-25(22)39-3)24(12-19-8-9-34(2)33-19)28(38)32-18-6-7-20(27(31)37)23(29)11-18/h4-11,13,15,24H,12H2,1-3H3,(H2,31,37)(H,32,38) |
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| InChIKey | PBZKXEXFQOZBFR-UHFFFAOYSA-N |
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| XLogP | 3.10 |
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| TPSA | 145.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 528.54 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide (CID 118978465) is 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide is COc1cn(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(C)ccc1C#N.
What is the InChIKey of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
The InChIKey is PBZKXEXFQOZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4/c1-16-4-5-17(14-30)21(10-16)22-13-26(36)35(15-25(22)39-3)24(12-19-8-9-34(2)33-19)28(38)32-18-6-7-20(27(31)37)23(29)11-18/h4-11,13,15,24H,12H2,1-3H3,(H2,31,37)(H,32,38).
What are the key properties of 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide?
4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide has a molecular weight of 528.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 118978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).