About propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 59158318) has the molecular formula C24H26BrFN2O5
and a molecular weight of 521.38 g/mol. Its IUPAC name is propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate |
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| PubChem CID | 59158318 |
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| Molecular Formula | C24H26BrFN2O5 |
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| Molecular Weight | 521.38 g/mol |
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| Exact Mass | 520.10 |
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| IUPAC Name | propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate |
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| SMILES | C=CCN(C(=O)CC(=O)OCC)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br |
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| InChI | InChI=1S/C24H26BrFN2O5/c1-5-11-28(19(29)13-20(30)32-6-2)23-21(25)17(12-16-7-9-18(26)10-8-16)14-27-22(23)24(31)33-15(3)4/h5,7-10,14-15H,1,6,11-13H2,2-4H3 |
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| InChIKey | FBYLXMPVJHQECQ-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 85.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.38 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate (CID 59158318) is propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is C=CCN(C(=O)CC(=O)OCC)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is FBYLXMPVJHQECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O5/c1-5-11-28(19(29)13-20(30)32-6-2)23-21(25)17(12-16-7-9-18(26)10-8-16)14-27-22(23)24(31)33-15(3)4/h5,7-10,14-15H,1,6,11-13H2,2-4H3.
What are the key properties of propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate?
propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate has a molecular weight of 521.38 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59158318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).