About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646289) has the molecular formula C26H20F4N6O2
and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 23646289 |
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| Molecular Formula | C26H20F4N6O2 |
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| Molecular Weight | 524.48 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | CNCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 |
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| InChI | InChI=1S/C26H20F4N6O2/c1-32-13-15-4-2-3-5-17(15)14-6-8-20(19(27)10-14)33-25(37)21-12-23(26(28,29)30)34-36(21)16-7-9-22-18(11-16)24(31)35-38-22/h2-12,32H,13H2,1H3,(H2,31,35)(H,33,37) |
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| InChIKey | IUCPGZLVLKJARS-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 111.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 524.48 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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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-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646289) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]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-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IUCPGZLVLKJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2/c1-32-13-15-4-2-3-5-17(15)14-6-8-20(19(27)10-14)33-25(37)21-12-23(26(28,29)30)34-36(21)16-7-9-22-18(11-16)24(31)35-38-22/h2-12,32H,13H2,1H3,(H2,31,35)(H,33,37).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 524.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).