About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one (PubChem CID 170763271) has the molecular formula C26H28F2N2O3
and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one.
Molecular Properties
| Compound Name | 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one |
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| PubChem CID | 170763271 |
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| Molecular Formula | C26H28F2N2O3 |
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| Molecular Weight | 454.52 g/mol |
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| Exact Mass | 454.21 |
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| IUPAC Name | 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one |
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| SMILES | Cc1cc(OCC(=O)N2CCC(F)(F)CC2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1 |
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| InChI | InChI=1S/C26H28F2N2O3/c1-18-15-23(33-17-25(32)29-13-11-26(27,28)12-14-29)16-24(31)30(18)19(2)22-9-7-21(8-10-22)6-5-20-3-4-20/h7-10,15-16,19-20H,3-4,11-14,17H2,1-2H3/t19-/m1/s1 |
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| InChIKey | KVRVSPOUYCIHFY-LJQANCHMSA-N |
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| XLogP | 4.16 |
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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 | 454.52 |
| LogP ≤ 5 | 4.16 |
| 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-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one (CID 170763271) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one is Cc1cc(OCC(=O)N2CCC(F)(F)CC2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
The InChIKey is KVRVSPOUYCIHFY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-18-15-23(33-17-25(32)29-13-11-26(27,28)12-14-29)16-24(31)30(18)19(2)22-9-7-21(8-10-22)6-5-20-3-4-20/h7-10,15-16,19-20H,3-4,11-14,17H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one has a molecular weight of 454.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 170763271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).