About 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 118325444) has the molecular formula C25H28F3N7O2
and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| PubChem CID | 118325444 |
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| Molecular Formula | C25H28F3N7O2 |
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| Molecular Weight | 515.54 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| SMILES | CC(=O)N1CCCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)C1 |
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| InChI | InChI=1S/C25H28F3N7O2/c1-16(36)34-10-4-7-20(15-34)35-14-19(12-31-35)32-24-30-13-21(25(26,27)28)22(33-24)9-8-17-5-2-3-6-18(17)11-23(29)37/h2-3,5-6,12-14,20H,4,7-11,15H2,1H3,(H2,29,37)(H,30,32,33) |
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| InChIKey | YLIAGPFLRMZRRY-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 119.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.54 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 118325444) is 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC(=O)N1CCCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)C1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is YLIAGPFLRMZRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-16(36)34-10-4-7-20(15-34)35-14-19(12-31-35)32-24-30-13-21(25(26,27)28)22(33-24)9-8-17-5-2-3-6-18(17)11-23(29)37/h2-3,5-6,12-14,20H,4,7-11,15H2,1H3,(H2,29,37)(H,30,32,33).
What are the key properties of 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 515.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 118325444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).