About ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129033797) has the molecular formula C30H34F2N4O3
and a molecular weight of 536.62 g/mol. Its IUPAC name is ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| PubChem CID | 129033797 |
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| Molecular Formula | C30H34F2N4O3 |
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| Molecular Weight | 536.62 g/mol |
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| Exact Mass | 536.26 |
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| IUPAC Name | ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1ccc(F)c(F)c1)C(C)C |
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| InChI | InChI=1S/C30H34F2N4O3/c1-5-39-30(37)26-17-23(19-6-9-21(10-7-19)36(4)22-12-14-38-15-13-22)27(28(33)18(2)3)29(35-26)34-20-8-11-24(31)25(32)16-20/h6-11,16-18,22,33H,5,12-15H2,1-4H3,(H,34,35)/b33-28+ |
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| InChIKey | PDTOXKRADDXTOL-PJJLUWSFSA-N |
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| XLogP | 6.59 |
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| TPSA | 87.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 536.62 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129033797) is ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N(C)C3CCOCC3)cc2)cc(C(=O)OCC)nc1Nc1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is PDTOXKRADDXTOL-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-5-39-30(37)26-17-23(19-6-9-21(10-7-19)36(4)22-12-14-38-15-13-22)27(28(33)18(2)3)29(35-26)34-20-8-11-24(31)25(32)16-20/h6-11,16-18,22,33H,5,12-15H2,1-4H3,(H,34,35)/b33-28+.
What are the key properties of ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-difluoroanilino)-4-[4-[methyl(oxan-4-yl)amino]phenyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).