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

C26H15F5N4O2S — CID 59726372

IUPAC6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C#N
InChIInChI=1S/C26H15F5N4O2S/c1-2-37-24-15(9-32)5-16(11-34-24)17-6-23(38-13-17)22-8-20(26(29,30)31)19(10-33)25(36)35(22)12-14-3-4-18(27)7-21(14)28/h3-8,11,13H,2,12H2,1H3
InChIKeyXWSJESQYSNYJDX-UHFFFAOYSA-N
MW542.49 g/mol
LogP6.13
Rot. Bonds6

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

6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726372) has the molecular formula C26H15F5N4O2S and a molecular weight of 542.49 g/mol. Its IUPAC name is 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726372
Molecular FormulaC26H15F5N4O2S
Molecular Weight542.49 g/mol
Exact Mass542.08
IUPAC Name6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ncc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C#N
InChIInChI=1S/C26H15F5N4O2S/c1-2-37-24-15(9-32)5-16(11-34-24)17-6-23(38-13-17)22-8-20(26(29,30)31)19(10-33)25(36)35(22)12-14-3-4-18(27)7-21(14)28/h3-8,11,13H,2,12H2,1H3
InChIKeyXWSJESQYSNYJDX-UHFFFAOYSA-N
XLogP6.13
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726372) is 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ncc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc1C#N.
What is the InChIKey of 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XWSJESQYSNYJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N4O2S/c1-2-37-24-15(9-32)5-16(11-34-24)17-6-23(38-13-17)22-8-20(26(29,30)31)19(10-33)25(36)35(22)12-14-3-4-18(27)7-21(14)28/h3-8,11,13H,2,12H2,1H3.
What are the key properties of 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 542.49 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-cyano-6-ethoxy-3-pyridinyl)thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).