About ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate
ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate (PubChem CID 59726587) has the molecular formula C28H20F5N3O4S
and a molecular weight of 589.54 g/mol. Its IUPAC name is ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate |
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| PubChem CID | 59726587 |
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| Molecular Formula | C28H20F5N3O4S |
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| Molecular Weight | 589.54 g/mol |
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| Exact Mass | 589.11 |
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| IUPAC Name | ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate |
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| SMILES | CCOC(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1OCC |
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| InChI | InChI=1S/C28H20F5N3O4S/c1-3-39-25-19(27(38)40-4-2)7-16(12-35-25)17-8-24(41-14-17)23-10-21(28(31,32)33)20(11-34)26(37)36(23)13-15-5-6-18(29)9-22(15)30/h5-10,12,14H,3-4,13H2,1-2H3 |
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| InChIKey | GPWFNOYOPOSLCA-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 94.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.54 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate?
The IUPAC name of ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate (CID 59726587) is ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cnc1OCC.
What is the InChIKey of ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate?
The InChIKey is GPWFNOYOPOSLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N3O4S/c1-3-39-25-19(27(38)40-4-2)7-16(12-35-25)17-8-24(41-14-17)23-10-21(28(31,32)33)20(11-34)26(37)36(23)13-15-5-6-18(29)9-22(15)30/h5-10,12,14H,3-4,13H2,1-2H3.
What are the key properties of ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate?
ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate has a molecular weight of 589.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 59726587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).