About 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408682) has the molecular formula C27H20F4N6O2
and a molecular weight of 536.49 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-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-pyrimidin-2-yl-4-(trifluoromethyl)benzamide |
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| PubChem CID | 118408682 |
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| Molecular Formula | C27H20F4N6O2 |
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| Molecular Weight | 536.49 g/mol |
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| Exact Mass | 536.16 |
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| IUPAC Name | 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide |
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| SMILES | CC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1 |
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| InChI | InChI=1S/C27H20F4N6O2/c1-26(2,39)15-11-21-22(34-14-15)24(37(36-21)16-7-4-3-5-8-16)35-25(38)18-12-17(23-32-9-6-10-33-23)19(13-20(18)28)27(29,30)31/h3-14,39H,1-2H3,(H,35,38) |
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| InChIKey | BNBUPXICVWIYLR-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 105.82 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 | 536.49 |
| LogP ≤ 5 | 5.52 |
| 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-pyrimidin-2-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-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408682) is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(C)(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is BNBUPXICVWIYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-26(2,39)15-11-21-22(34-14-15)24(37(36-21)16-7-4-3-5-8-16)35-25(38)18-12-17(23-32-9-6-10-33-23)19(13-20(18)28)27(29,30)31/h3-14,39H,1-2H3,(H,35,38).
What are the key properties of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 536.49 g/mol, XLogP of 5.52, 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-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).