1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H15F8N3O2S — CID 59726458

IUPAC1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F
InChIInChI=1S/C26H15F8N3O2S/c1-2-39-23-18(26(32,33)34)7-14(11-36-23)21-5-6-22(40-21)20-9-17(25(29,30)31)16(10-35)24(38)37(20)12-13-3-4-15(27)8-19(13)28/h3-9,11H,2,12H2,1H3
InChIKeyAENGFQAUZGCFSL-UHFFFAOYSA-N
MW585.48 g/mol
LogP7.27
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726458) has the molecular formula C26H15F8N3O2S and a molecular weight of 585.48 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726458
Molecular FormulaC26H15F8N3O2S
Molecular Weight585.48 g/mol
Exact Mass585.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F
InChIInChI=1S/C26H15F8N3O2S/c1-2-39-23-18(26(32,33)34)7-14(11-36-23)21-5-6-22(40-21)20-9-17(25(29,30)31)16(10-35)24(38)37(20)12-13-3-4-15(27)8-19(13)28/h3-9,11H,2,12H2,1H3
InChIKeyAENGFQAUZGCFSL-UHFFFAOYSA-N
XLogP7.27
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726458) is 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AENGFQAUZGCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F8N3O2S/c1-2-39-23-18(26(32,33)34)7-14(11-36-23)21-5-6-22(40-21)20-9-17(25(29,30)31)16(10-35)24(38)37(20)12-13-3-4-15(27)8-19(13)28/h3-9,11H,2,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 585.48 g/mol, XLogP of 7.27, 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-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).