About 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 134323505) has the molecular formula C30H27ClN4O6
and a molecular weight of 575.02 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid |
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| PubChem CID | 134323505 |
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| Molecular Formula | C30H27ClN4O6 |
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| Molecular Weight | 575.02 g/mol |
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| Exact Mass | 574.16 |
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| IUPAC Name | 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid |
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| SMILES | COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O |
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| InChI | InChI=1S/C30H27ClN4O6/c1-17(36)23-10-5-19(31)13-24(23)25-15-28(37)34(16-27(25)41-2)26(14-21-11-12-35(33-21)22-8-9-22)29(38)32-20-6-3-18(4-7-20)30(39)40/h3-7,10-13,15-16,22,26H,8-9,14H2,1-2H3,(H,32,38)(H,39,40) |
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| InChIKey | JQOQWOXICIHDRJ-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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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 | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.02 |
| LogP ≤ 5 | 5.03 |
| 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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 134323505) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is COc1cn(C(Cc2ccn(C3CC3)n2)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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is JQOQWOXICIHDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O6/c1-17(36)23-10-5-19(31)13-24(23)25-15-28(37)34(16-27(25)41-2)26(14-21-11-12-35(33-21)22-8-9-22)29(38)32-20-6-3-18(4-7-20)30(39)40/h3-7,10-13,15-16,22,26H,8-9,14H2,1-2H3,(H,32,38)(H,39,40).
What are the key properties of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 575.02 g/mol, XLogP of 5.03, 10 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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).