About 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 118325434) has the molecular formula C26H30F3N7O
and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| PubChem CID | 118325434 |
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| Molecular Formula | C26H30F3N7O |
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| Molecular Weight | 513.57 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| SMILES | C=CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1 |
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| InChI | InChI=1S/C26H30F3N7O/c1-2-11-35-12-9-21(10-13-35)36-17-20(15-32-36)33-25-31-16-22(26(27,28)29)23(34-25)8-7-18-5-3-4-6-19(18)14-24(30)37/h2-6,15-17,21H,1,7-14H2,(H2,30,37)(H,31,33,34) |
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| InChIKey | GKSIVTOWCJHJAI-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 101.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 513.57 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 118325434) is 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-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-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is C=CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is GKSIVTOWCJHJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c1-2-11-35-12-9-21(10-13-35)36-17-20(15-32-36)33-25-31-16-22(26(27,28)29)23(34-25)8-7-18-5-3-4-6-19(18)14-24(30)37/h2-6,15-17,21H,1,7-14H2,(H2,30,37)(H,31,33,34).
What are the key properties of 2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[1-(1-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 4.07, 10 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-prop-2-enylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 118325434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).