About 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one (PubChem CID 170763339) has the molecular formula C25H25F3N2O3
and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one |
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| PubChem CID | 170763339 |
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| Molecular Formula | C25H25F3N2O3 |
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| Molecular Weight | 458.48 g/mol |
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| Exact Mass | 458.18 |
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| IUPAC Name | 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one |
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| SMILES | Cc1cc(OCC(=O)N2CCC[C@@H]2C(F)(F)F)cc(=O)n1Cc1ccc(C#CC2CC2)cc1 |
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| InChI | InChI=1S/C25H25F3N2O3/c1-17-13-21(33-16-24(32)29-12-2-3-22(29)25(26,27)28)14-23(31)30(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18/h8-11,13-14,18,22H,2-5,12,15-16H2,1H3/t22-/m1/s1 |
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| InChIKey | KTZQMHBKVDJSNB-JOCHJYFZSA-N |
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| XLogP | 3.90 |
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| TPSA | 51.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 458.48 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one (CID 170763339) is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one is Cc1cc(OCC(=O)N2CCC[C@@H]2C(F)(F)F)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one?
The InChIKey is KTZQMHBKVDJSNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-17-13-21(33-16-24(32)29-12-2-3-22(29)25(26,27)28)14-23(31)30(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18/h8-11,13-14,18,22H,2-5,12,15-16H2,1H3/t22-/m1/s1.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one?
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one has a molecular weight of 458.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]pyridin-2-one is sourced from PubChem (CID 170763339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).