About 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463557) has the molecular formula C27H22ClFN6O
and a molecular weight of 500.97 g/mol. Its IUPAC name is 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
Molecular Properties
| Compound Name | 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide |
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| PubChem CID | 118463557 |
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| Molecular Formula | C27H22ClFN6O |
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| Molecular Weight | 500.97 g/mol |
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| Exact Mass | 500.15 |
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| IUPAC Name | 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide |
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| SMILES | Cc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)cnc1Cl |
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| InChI | InChI=1S/C27H22ClFN6O/c1-16-13-19(15-33-26(16)28)25-24(17-4-7-20(29)8-5-17)34-21-9-6-18(14-22(21)35-25)27(36)32-10-2-3-23-30-11-12-31-23/h4-9,11-15H,2-3,10H2,1H3,(H,30,31)(H,32,36) |
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| InChIKey | HNIJLIMGTKUKRJ-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 96.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.97 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463557) is 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is Cc1cc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2-c2ccc(F)cc2)cnc1Cl.
What is the InChIKey of 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is HNIJLIMGTKUKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c1-16-13-19(15-33-26(16)28)25-24(17-4-7-20(29)8-5-17)34-21-9-6-18(14-22(21)35-25)27(36)32-10-2-3-23-30-11-12-31-23/h4-9,11-15H,2-3,10H2,1H3,(H,30,31)(H,32,36).
What are the key properties of 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).