About 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129023556) has the molecular formula C28H27F2N5O2
and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid |
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| PubChem CID | 129023556 |
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| Molecular Formula | C28H27F2N5O2 |
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| Molecular Weight | 503.55 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-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)nc1Nc1cc(F)cc(F)c1)C(C)C |
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| InChI | InChI=1S/C28H27F2N5O2/c1-16(2)26(32)25-23(18-3-5-22(6-4-18)35-9-7-17(15-31)8-10-35)14-24(28(36)37)34-27(25)33-21-12-19(29)11-20(30)13-21/h3-6,11-14,16-17,32H,7-10H2,1-2H3,(H,33,34)(H,36,37)/b32-26+ |
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| InChIKey | ZDFYROPZJKIELU-HMZBKAONSA-N |
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| XLogP | 6.23 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.55 |
| LogP ≤ 5 | 6.23 |
| 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-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129023556) is 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)cc2)cc(C(=O)O)nc1Nc1cc(F)cc(F)c1)C(C)C.
What is the InChIKey of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is ZDFYROPZJKIELU-HMZBKAONSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-16(2)26(32)25-23(18-3-5-22(6-4-18)35-9-7-17(15-31)8-10-35)14-24(28(36)37)34-27(25)33-21-12-19(29)11-20(30)13-21/h3-6,11-14,16-17,32H,7-10H2,1-2H3,(H,33,34)(H,36,37)/b32-26+.
What are the key properties of 4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-[4-(4-cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 6.23, 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-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).