About 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726619) has the molecular formula C28H20F5N3O2S
and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| PubChem CID | 59726619 |
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| Molecular Formula | C28H20F5N3O2S |
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| Molecular Weight | 557.54 g/mol |
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| Exact Mass | 557.12 |
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| IUPAC Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| SMILES | C=C(C)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cnc1OCC |
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| InChI | InChI=1S/C28H20F5N3O2S/c1-4-38-26-19(15(2)3)9-17(13-35-26)24-7-8-25(39-24)23-11-21(28(31,32)33)20(12-34)27(37)36(23)14-16-5-6-18(29)10-22(16)30/h5-11,13H,2,4,14H2,1,3H3 |
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| InChIKey | JRLNDUVAPHQFOT-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 67.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.54 |
| LogP ≤ 5 | 7.29 |
| 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-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726619) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is C=C(C)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cnc1OCC.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JRLNDUVAPHQFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N3O2S/c1-4-38-26-19(15(2)3)9-17(13-35-26)24-7-8-25(39-24)23-11-21(28(31,32)33)20(12-34)27(37)36(23)14-16-5-6-18(29)10-22(16)30/h5-11,13H,2,4,14H2,1,3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 557.54 g/mol, XLogP of 7.29, 7 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-(6-ethoxy-5-prop-1-en-2-yl-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).