About N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 87492791) has the molecular formula C30H27FN4O4S
and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide |
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| PubChem CID | 87492791 |
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| Molecular Formula | C30H27FN4O4S |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.17 |
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| IUPAC Name | N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide |
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| SMILES | Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(C=O)cc4)c3)CC2)cs1 |
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| InChI | InChI=1S/C30H27FN4O4S/c1-18-33-27(17-40-18)29(38)35-24-11-9-23(10-12-24)34-28(37)26-14-22(31)15-32-30(26)39-25-4-2-3-21(13-25)20-7-5-19(16-36)6-8-20/h2-8,13-17,23-24H,9-12H2,1H3,(H,34,37)(H,35,38) |
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| InChIKey | YXFBFAOAEVHCMG-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 110.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 87492791) is N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(C=O)cc4)c3)CC2)cs1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is YXFBFAOAEVHCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c1-18-33-27(17-40-18)29(38)35-24-11-9-23(10-12-24)34-28(37)26-14-22(31)15-32-30(26)39-25-4-2-3-21(13-25)20-7-5-19(16-36)6-8-20/h2-8,13-17,23-24H,9-12H2,1H3,(H,34,37)(H,35,38).
What are the key properties of N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87492791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).