About 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91933872) has the molecular formula C27H22F4N6O2
and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| PubChem CID | 91933872 |
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| Molecular Formula | C27H22F4N6O2 |
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| Molecular Weight | 538.51 g/mol |
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| Exact Mass | 538.17 |
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| IUPAC Name | 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide |
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| SMILES | Cn1ccc(-c2cc(C(=O)Nc3c4ncc(C(C)(C)O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C27H22F4N6O2/c1-26(2,39)15-11-22-23(32-14-15)24(37(35-22)16-7-5-4-6-8-16)33-25(38)18-12-17(21-9-10-36(3)34-21)19(13-20(18)28)27(29,30)31/h4-14,39H,1-3H3,(H,33,38) |
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| InChIKey | HTXYHBDVEBYXEI-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 97.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.51 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 91933872) is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c4ncc(C(C)(C)O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HTXYHBDVEBYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-26(2,39)15-11-22-23(32-14-15)24(37(35-22)16-7-5-4-6-8-16)33-25(38)18-12-17(21-9-10-36(3)34-21)19(13-20(18)28)27(29,30)31/h4-14,39H,1-3H3,(H,33,38).
What are the key properties of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91933872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).