About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11445304) has the molecular formula C24H16F4N6O4S
and a molecular weight of 560.49 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 11445304 |
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| Molecular Formula | C24H16F4N6O4S |
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| Molecular Weight | 560.49 g/mol |
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| Exact Mass | 560.09 |
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| IUPAC Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12 |
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| InChI | InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37) |
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| InChIKey | QYJVSZKTSGFHME-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 159.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.49 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11445304) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QYJVSZKTSGFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 560.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11445304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).