About ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 144903522) has the molecular formula C27H36F3N7O
and a molecular weight of 531.63 g/mol. Its IUPAC name is ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
Molecular Properties
| Compound Name | ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| PubChem CID | 144903522 |
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| Molecular Formula | C27H36F3N7O |
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| Molecular Weight | 531.63 g/mol |
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| Exact Mass | 531.29 |
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| IUPAC Name | ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| SMILES | CC.CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1 |
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| InChI | InChI=1S/C25H30F3N7O.C2H6/c1-2-34-11-9-20(10-12-34)35-16-19(14-31-35)32-24-30-15-21(25(26,27)28)22(33-24)8-7-17-5-3-4-6-18(17)13-23(29)36;1-2/h3-6,14-16,20H,2,7-13H2,1H3,(H2,29,36)(H,30,32,33);1-2H3 |
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| InChIKey | VUNNPOZSRAEVMR-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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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 | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.63 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 144903522) is ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC.CCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)CC1.
What is the InChIKey of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is VUNNPOZSRAEVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O.C2H6/c1-2-34-11-9-20(10-12-34)35-16-19(14-31-35)32-24-30-15-21(25(26,27)28)22(33-24)8-7-17-5-3-4-6-18(17)13-23(29)36;1-2/h3-6,14-16,20H,2,7-13H2,1H3,(H2,29,36)(H,30,32,33);1-2H3.
What are the key properties of ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 531.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 144903522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).