About 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate
5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate (PubChem CID 144572373) has the molecular formula C24H18ClF4N3O5
and a molecular weight of 539.87 g/mol. Its IUPAC name is 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate.
Molecular Properties
| Compound Name | 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate |
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| PubChem CID | 144572373 |
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| Molecular Formula | C24H18ClF4N3O5 |
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| Molecular Weight | 539.87 g/mol |
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| Exact Mass | 539.09 |
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| IUPAC Name | 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate |
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| SMILES | COC(C)=O.[H]/N=C(\c1ccccc1F)c1ncc(C(=O)O)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F |
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| InChI | InChI=1S/C21H12ClF4N3O3.C3H6O2/c22-13-6-3-5-12(21(24,25)26)16(13)19(30)29-15-8-10(20(31)32)9-28-18(15)17(27)11-4-1-2-7-14(11)23;1-3(4)5-2/h1-9,27H,(H,29,30)(H,31,32);1-2H3/b27-17+; |
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| InChIKey | QLHBAUFHSRNEHW-ZKDABKAQSA-N |
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| XLogP | 5.44 |
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| TPSA | 129.44 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.87 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate?
The IUPAC name of 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate (CID 144572373) is 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate.
What is the SMILES notation for 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate?
The canonical SMILES for 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate is COC(C)=O.[H]/N=C(\c1ccccc1F)c1ncc(C(=O)O)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate?
The InChIKey is QLHBAUFHSRNEHW-ZKDABKAQSA-N. The full InChI is InChI=1S/C21H12ClF4N3O3.C3H6O2/c22-13-6-3-5-12(21(24,25)26)16(13)19(30)29-15-8-10(20(31)32)9-28-18(15)17(27)11-4-1-2-7-14(11)23;1-3(4)5-2/h1-9,27H,(H,29,30)(H,31,32);1-2H3/b27-17+;.
What are the key properties of 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate?
5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate has a molecular weight of 539.87 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate is sourced from PubChem (CID 144572373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).