About 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463472) has the molecular formula C28H24F2N6O2
and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
Molecular Properties
| Compound Name | 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide |
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| PubChem CID | 118463472 |
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| Molecular Formula | C28H24F2N6O2 |
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| Molecular Weight | 514.54 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide |
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| SMILES | CCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1 |
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| InChI | InChI=1S/C28H24F2N6O2/c1-2-38-25-15-20(21(30)16-34-25)27-26(17-5-8-19(29)9-6-17)35-22-10-7-18(14-23(22)36-27)28(37)33-11-3-4-24-31-12-13-32-24/h5-10,12-16H,2-4,11H2,1H3,(H,31,32)(H,33,37) |
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| InChIKey | NCRXTPWUOVCFOW-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 514.54 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463472) is 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is CCOc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)c(F)cn1.
What is the InChIKey of 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is NCRXTPWUOVCFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-2-38-25-15-20(21(30)16-34-25)27-26(17-5-8-19(29)9-6-17)35-22-10-7-18(14-23(22)36-27)28(37)33-11-3-4-24-31-12-13-32-24/h5-10,12-16H,2-4,11H2,1H3,(H,31,32)(H,33,37).
What are the key properties of 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).