About 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129023557) has the molecular formula C28H28FN5O2
and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid |
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| PubChem CID | 129023557 |
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| Molecular Formula | C28H28FN5O2 |
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| Molecular Weight | 485.56 g/mol |
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| Exact Mass | 485.22 |
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| IUPAC Name | 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid |
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| SMILES | [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)cc2)cc(C(=O)O)nc1Nc1cccc(F)c1)C(C)C |
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| InChI | InChI=1S/C28H28FN5O2/c1-17(2)26(31)25-23(19-6-8-22(9-7-19)34-12-10-18(16-30)11-13-34)15-24(28(35)36)33-27(25)32-21-5-3-4-20(29)14-21/h3-9,14-15,17-18,31H,10-13H2,1-2H3,(H,32,33)(H,35,36)/b31-26+ |
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| InChIKey | ZRWOFUFLJKOLDY-GKPLWNPISA-N |
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| XLogP | 6.09 |
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| TPSA | 113.10 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.56 |
| LogP ≤ 5 | 6.09 |
| 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 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129023557) is 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)cc2)cc(C(=O)O)nc1Nc1cccc(F)c1)C(C)C.
What is the InChIKey of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is ZRWOFUFLJKOLDY-GKPLWNPISA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-17(2)26(31)25-23(19-6-8-22(9-7-19)34-12-10-18(16-30)11-13-34)15-24(28(35)36)33-27(25)32-21-5-3-4-20(29)14-21/h3-9,14-15,17-18,31H,10-13H2,1-2H3,(H,32,33)(H,35,36)/b31-26+.
What are the key properties of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).