About 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid (PubChem CID 87717192) has the molecular formula C28H18F2N2O7
and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid |
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| PubChem CID | 87717192 |
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| Molecular Formula | C28H18F2N2O7 |
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| Molecular Weight | 532.46 g/mol |
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| Exact Mass | 532.11 |
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| IUPAC Name | 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid |
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| SMILES | O=C(O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O |
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| InChI | InChI=1S/C28H18F2N2O7/c29-19-5-1-15(2-6-19)9-17-11-21(25(33)34)23(31-13-17)27(37)39-28(38)24-22(26(35)36)12-18(14-32-24)10-16-3-7-20(30)8-4-16/h1-8,11-14H,9-10H2,(H,33,34)(H,35,36) |
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| InChIKey | RWXWGGJMNCJYNO-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 143.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 |
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| MW ≤ 500 | 532.46 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid (CID 87717192) is 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid is O=C(O)c1cc(Cc2ccc(F)cc2)cnc1C(=O)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is RWXWGGJMNCJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N2O7/c29-19-5-1-15(2-6-19)9-17-11-21(25(33)34)23(31-13-17)27(37)39-28(38)24-22(26(35)36)12-18(14-32-24)10-16-3-7-20(30)8-4-16/h1-8,11-14H,9-10H2,(H,33,34)(H,35,36).
What are the key properties of 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 532.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-5-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]oxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87717192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).