About 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295629) has the molecular formula C26H30F3N7O
and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| PubChem CID | 73295629 |
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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 | 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| SMILES | CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1 |
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| InChI | InChI=1S/C26H30F3N7O/c1-35-12-8-19(9-13-35)36-16-18(14-32-36)33-24-31-15-21(26(27,28)29)22(34-24)7-6-17-4-2-3-5-20(17)25(10-11-25)23(30)37/h2-5,14-16,19H,6-13H2,1H3,(H2,30,37)(H,31,33,34) |
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| InChIKey | FBOOAKYRDMGTPS-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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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 | 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 | 513.57 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295629) is 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.
What is the InChIKey of 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is FBOOAKYRDMGTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c1-35-12-8-19(9-13-35)36-16-18(14-32-36)33-24-31-15-21(26(27,28)29)22(34-24)7-6-17-4-2-3-5-20(17)25(10-11-25)23(30)37/h2-5,14-16,19H,6-13H2,1H3,(H2,30,37)(H,31,33,34).
What are the key properties of 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).