About 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67389877) has the molecular formula C26H17F5N2O4S
and a molecular weight of 548.49 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| PubChem CID | 67389877 |
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| Molecular Formula | C26H17F5N2O4S |
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| Molecular Weight | 548.49 g/mol |
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| Exact Mass | 548.08 |
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| IUPAC Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| SMILES | CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)c1 |
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| InChI | InChI=1S/C26H17F5N2O4S/c1-2-38(35,36)18-5-3-4-15(10-18)23-8-9-24(37-23)22-12-20(26(29,30)31)19(13-32)25(34)33(22)14-16-6-7-17(27)11-21(16)28/h3-12H,2,14H2,1H3 |
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| InChIKey | GYJBASYPLGYRKK-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 93.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.49 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67389877) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)o2)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GYJBASYPLGYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N2O4S/c1-2-38(35,36)18-5-3-4-15(10-18)23-8-9-24(37-23)22-12-20(26(29,30)31)19(13-32)25(34)33(22)14-16-6-7-17(27)11-21(16)28/h3-12H,2,14H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 548.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67389877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).