About 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11295241) has the molecular formula C25H28FN5O4S
and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide |
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| PubChem CID | 11295241 |
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| Molecular Formula | C25H28FN5O4S |
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| Molecular Weight | 513.60 g/mol |
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| Exact Mass | 513.18 |
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| IUPAC Name | 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide |
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| SMILES | CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccnn3CCO)CC2)c1 |
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| InChI | InChI=1S/C25H28FN5O4S/c1-36-20-4-2-3-19(14-20)35-25-21(13-16(26)15-27-25)23(33)29-17-5-7-18(8-6-17)30-24(34)22-9-10-28-31(22)11-12-32/h2-4,9-10,13-15,17-18,32H,5-8,11-12H2,1H3,(H,29,33)(H,30,34) |
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| InChIKey | HGEXZGMOXWNWIY-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 118.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.60 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11295241) is 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccnn3CCO)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is HGEXZGMOXWNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-36-20-4-2-3-19(14-20)35-25-21(13-16(26)15-27-25)23(33)29-17-5-7-18(8-6-17)30-24(34)22-9-10-28-31(22)11-12-32/h2-4,9-10,13-15,17-18,32H,5-8,11-12H2,1H3,(H,29,33)(H,30,34).
What are the key properties of 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11295241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).