About ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129023876) has the molecular formula C29H34FN5O3
and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| PubChem CID | 129023876 |
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| Molecular Formula | C29H34FN5O3 |
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| Molecular Weight | 519.62 g/mol |
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| Exact Mass | 519.26 |
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| IUPAC Name | ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(F)c1)C(C)C |
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| InChI | InChI=1S/C29H34FN5O3/c1-5-38-29(36)24-16-23(19-9-10-25(32-17-19)35(4)22-11-13-37-14-12-22)26(27(31)18(2)3)28(34-24)33-21-8-6-7-20(30)15-21/h6-10,15-18,22,31H,5,11-14H2,1-4H3,(H,33,34)/b31-27+ |
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| InChIKey | ZTLUWHFRONQFGO-TVKQRKNISA-N |
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| XLogP | 5.84 |
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| TPSA | 100.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.62 |
| LogP ≤ 5 | 5.84 |
| 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 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129023876) is ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(F)c1)C(C)C.
What is the InChIKey of ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is ZTLUWHFRONQFGO-TVKQRKNISA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-5-38-29(36)24-16-23(19-9-10-25(32-17-19)35(4)22-11-13-37-14-12-22)26(27(31)18(2)3)28(34-24)33-21-8-6-7-20(30)15-21/h6-10,15-18,22,31H,5,11-14H2,1-4H3,(H,33,34)/b31-27+.
What are the key properties of ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129023876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).