About 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid (PubChem CID 134323504) has the molecular formula C28H25ClN4O6
and a molecular weight of 548.98 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid |
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| PubChem CID | 134323504 |
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| Molecular Formula | C28H25ClN4O6 |
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| Molecular Weight | 548.98 g/mol |
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| Exact Mass | 548.15 |
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| IUPAC Name | 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid |
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| SMILES | COc1cn(C(Cc2cnn(C)c2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O |
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| InChI | InChI=1S/C28H25ClN4O6/c1-16(34)21-9-6-19(29)11-22(21)23-12-26(35)33(15-25(23)39-3)24(10-17-13-30-32(2)14-17)27(36)31-20-7-4-18(5-8-20)28(37)38/h4-9,11-15,24H,10H2,1-3H3,(H,31,36)(H,37,38) |
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| InChIKey | PZQZGEDDTONPTJ-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 132.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.98 |
| LogP ≤ 5 | 4.23 |
| 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-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid (CID 134323504) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid is COc1cn(C(Cc2cnn(C)c2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid?
The InChIKey is PZQZGEDDTONPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-16(34)21-9-6-19(29)11-22(21)23-12-26(35)33(15-25(23)39-3)24(10-17-13-30-32(2)14-17)27(36)31-20-7-4-18(5-8-20)28(37)38/h4-9,11-15,24H,10H2,1-3H3,(H,31,36)(H,37,38).
What are the key properties of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid?
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid has a molecular weight of 548.98 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-4-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).