About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129024161) has the molecular formula C29H30F2N6O2
and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| PubChem CID | 129024161 |
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| Molecular Formula | C29H30F2N6O2 |
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| Molecular Weight | 532.60 g/mol |
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| Exact Mass | 532.24 |
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| IUPAC Name | ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccc(F)cc1F)C(C)C |
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| InChI | InChI=1S/C29H30F2N6O2/c1-4-39-29(38)24-14-21(19-5-8-25(34-16-19)37-11-9-18(15-32)10-12-37)26(27(33)17(2)3)28(36-24)35-23-7-6-20(30)13-22(23)31/h5-8,13-14,16-18,33H,4,9-12H2,1-3H3,(H,35,36)/b33-27+ |
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| InChIKey | IQFILIXPQIUXER-MUGXBBEHSA-N |
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| XLogP | 6.11 |
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| TPSA | 114.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.60 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129024161) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1ccc(F)cc1F)C(C)C.
What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is IQFILIXPQIUXER-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-4-39-29(38)24-14-21(19-5-8-25(34-16-19)37-11-9-18(15-32)10-12-37)26(27(33)17(2)3)28(36-24)35-23-7-6-20(30)13-22(23)31/h5-8,13-14,16-18,33H,4,9-12H2,1-3H3,(H,35,36)/b33-27+.
What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129024161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).