About 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine (PubChem CID 58701825) has the molecular formula C26H14F5N5O2
and a molecular weight of 523.42 g/mol. Its IUPAC name is 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine.
Molecular Properties
| Compound Name | 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine |
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| PubChem CID | 58701825 |
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| Molecular Formula | C26H14F5N5O2 |
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| Molecular Weight | 523.42 g/mol |
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| Exact Mass | 523.11 |
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| IUPAC Name | 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine |
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| SMILES | Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(-c6cccc[n+]6[O-])cc5F)c(F)c43)cc12 |
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| InChI | InChI=1S/C26H14F5N5O2/c27-19-11-13(20-3-1-2-10-35(20)37)4-6-15(19)16-7-8-17-23(22(16)28)36(33-24(17)26(29,30)31)14-5-9-21-18(12-14)25(32)34-38-21/h1-12H,(H2,32,34) |
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| InChIKey | LYYBFHDPILYXAF-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 96.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 523.42 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine (CID 58701825) is 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine is Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(-c6cccc[n+]6[O-])cc5F)c(F)c43)cc12.
What is the InChIKey of 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
The InChIKey is LYYBFHDPILYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F5N5O2/c27-19-11-13(20-3-1-2-10-35(20)37)4-6-15(19)16-7-8-17-23(22(16)28)36(33-24(17)26(29,30)31)14-5-9-21-18(12-14)25(32)34-38-21/h1-12H,(H2,32,34).
What are the key properties of 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine?
5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine has a molecular weight of 523.42 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 58701825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).