About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one (PubChem CID 164856255) has the molecular formula C25H22F3N3O2
and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one.
Molecular Properties
| Compound Name | 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one |
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| PubChem CID | 164856255 |
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| Molecular Formula | C25H22F3N3O2 |
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| Molecular Weight | 453.46 g/mol |
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| Exact Mass | 453.17 |
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| IUPAC Name | 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one |
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| SMILES | Cc1cc(OCc2cnc(C(F)(F)F)nc2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1 |
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| InChI | InChI=1S/C25H22F3N3O2/c1-16-11-22(33-15-20-13-29-24(30-14-20)25(26,27)28)12-23(32)31(16)17(2)21-9-7-19(8-10-21)6-5-18-3-4-18/h7-14,17-18H,3-4,15H2,1-2H3/t17-/m1/s1 |
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| InChIKey | ZWYCHNWCWGGGPD-QGZVFWFLSA-N |
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| XLogP | 4.92 |
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| TPSA | 57.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.46 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one (CID 164856255) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one is Cc1cc(OCc2cnc(C(F)(F)F)nc2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The InChIKey is ZWYCHNWCWGGGPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-16-11-22(33-15-20-13-29-24(30-14-20)25(26,27)28)12-23(32)31(16)17(2)21-9-7-19(8-10-21)6-5-18-3-4-18/h7-14,17-18H,3-4,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one has a molecular weight of 453.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 164856255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).