About 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 73295292) has the molecular formula C25H30F3N7O
and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide |
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| PubChem CID | 73295292 |
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| Molecular Formula | C25H30F3N7O |
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| Molecular Weight | 501.56 g/mol |
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| Exact Mass | 501.25 |
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| IUPAC Name | 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide |
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| SMILES | CC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C25H30F3N7O/c1-16(23(29)36)20-6-4-3-5-17(20)7-8-22-21(25(26,27)28)14-30-24(33-22)32-18-13-31-35(15-18)19-9-11-34(2)12-10-19/h3-6,13-16,19H,7-12H2,1-2H3,(H2,29,36)(H,30,32,33) |
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| InChIKey | RJUAJPXDDBGVQP-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.56 |
| LogP ≤ 5 | 4.08 |
| 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 73295292) is 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is CC(C(N)=O)c1ccccc1CCc1nc(Nc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is RJUAJPXDDBGVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O/c1-16(23(29)36)20-6-4-3-5-17(20)7-8-22-21(25(26,27)28)14-30-24(33-22)32-18-13-31-35(15-18)19-9-11-34(2)12-10-19/h3-6,13-16,19H,7-12H2,1-2H3,(H2,29,36)(H,30,32,33).
What are the key properties of 2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 501.56 g/mol, XLogP of 4.08, 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 73295292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).