About ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129024133) has the molecular formula C23H30FN5O3
and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| PubChem CID | 129024133 |
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| Molecular Formula | C23H30FN5O3 |
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| Molecular Weight | 443.52 g/mol |
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| Exact Mass | 443.23 |
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| IUPAC Name | ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate |
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| SMILES | [H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)OCC)nc1Nc1ccnc(F)c1)C(C)C |
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| InChI | InChI=1S/C23H30FN5O3/c1-5-32-23(30)17-13-18(29-10-7-16(31-4)8-11-29)20(21(25)14(2)3)22(28-17)27-15-6-9-26-19(24)12-15/h6,9,12-14,16,25H,5,7-8,10-11H2,1-4H3,(H,26,27,28)/b25-21+ |
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| InChIKey | UUSZHBSIXIKKQX-NJNXFGOHSA-N |
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| XLogP | 4.18 |
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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 | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.52 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129024133) is ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)OCC)nc1Nc1ccnc(F)c1)C(C)C.
What is the InChIKey of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is UUSZHBSIXIKKQX-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-5-32-23(30)17-13-18(29-10-7-16(31-4)8-11-29)20(21(25)14(2)3)22(28-17)27-15-6-9-26-19(24)12-15/h6,9,12-14,16,25H,5,7-8,10-11H2,1-4H3,(H,26,27,28)/b25-21+.
What are the key properties of ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129024133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).