About 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one
1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one (PubChem CID 170763310) has the molecular formula C23H21F3N2O3
and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one.
Molecular Properties
| Compound Name | 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one |
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| PubChem CID | 170763310 |
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| Molecular Formula | C23H21F3N2O3 |
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| Molecular Weight | 430.43 g/mol |
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| Exact Mass | 430.15 |
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| IUPAC Name | 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one |
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| SMILES | Cc1cc(OCC(=O)N2CC(F)(F)C2)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1 |
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| InChI | InChI=1S/C23H21F3N2O3/c1-15-8-19(31-12-22(30)27-13-23(25,26)14-27)10-21(29)28(15)11-17-5-7-18(20(24)9-17)6-4-16-2-3-16/h5,7-10,16H,2-3,11-14H2,1H3 |
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| InChIKey | LUSLFIJJXBPJNW-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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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 | 31 |
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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 | 430.43 |
| LogP ≤ 5 | 2.96 |
| 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)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one (CID 170763310) is 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one is Cc1cc(OCC(=O)N2CC(F)(F)C2)cc(=O)n1Cc1ccc(C#CC2CC2)c(F)c1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The InChIKey is LUSLFIJJXBPJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-15-8-19(31-12-22(30)27-13-23(25,26)14-27)10-21(29)28(15)11-17-5-7-18(20(24)9-17)6-4-16-2-3-16/h5,7-10,16H,2-3,11-14H2,1H3.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
1-[[4-(2-cyclopropylethynyl)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one has a molecular weight of 430.43 g/mol, XLogP of 2.96, 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)-3-fluorophenyl]methyl]-4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 170763310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).