About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 4917699) has the molecular formula C25H22F3N5O2
and a molecular weight of 481.48 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone |
|---|
| PubChem CID | 4917699 |
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| Molecular Formula | C25H22F3N5O2 |
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| Molecular Weight | 481.48 g/mol |
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| Exact Mass | 481.17 |
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| IUPAC Name | [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone |
|---|
| SMILES | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1 |
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| InChI | InChI=1S/C25H22F3N5O2/c1-35-18-9-7-16(8-10-18)20-13-22(25(26,27)28)33-23(31-20)19(15-30-33)24(34)32-12-3-2-6-21(32)17-5-4-11-29-14-17/h4-5,7-11,13-15,21H,2-3,6,12H2,1H3 |
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| InChIKey | SIRQCMBUAUZSJK-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 72.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.48 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 4917699) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is SIRQCMBUAUZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-35-18-9-7-16(8-10-18)20-13-22(25(26,27)28)33-23(31-20)19(15-30-33)24(34)32-12-3-2-6-21(32)17-5-4-11-29-14-17/h4-5,7-11,13-15,21H,2-3,6,12H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 481.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 4917699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).