About 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726305) has the molecular formula C24H14F5N3O2S
and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| PubChem CID | 59726305 |
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| Molecular Formula | C24H14F5N3O2S |
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| Molecular Weight | 503.45 g/mol |
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| Exact Mass | 503.07 |
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| IUPAC Name | 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile |
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| SMILES | COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cn1 |
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| InChI | InChI=1S/C24H14F5N3O2S/c1-34-22-7-3-13(11-31-22)20-5-6-21(35-20)19-9-17(24(27,28)29)16(10-30)23(33)32(19)12-14-2-4-15(25)8-18(14)26/h2-9,11H,12H2,1H3 |
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| InChIKey | IVVAMZLPDPQIFL-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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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 | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.45 |
| LogP ≤ 5 | 5.86 |
| 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-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726305) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-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-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cn1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IVVAMZLPDPQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N3O2S/c1-34-22-7-3-13(11-31-22)20-5-6-21(35-20)19-9-17(24(27,28)29)16(10-30)23(33)32(19)12-14-2-4-15(25)8-18(14)26/h2-9,11H,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-(6-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 503.45 g/mol, XLogP of 5.86, 5 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-methoxy-3-pyridinyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).