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

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 Name: 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
• Molecular Formula: C26H15F8N3O2S
• Molecular Weight: 585.48 g/mol
• Exact Mass: 585.08
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCOc1ncc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc1C(F)(F)F
• InChI: 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
• InChIKey: AENGFQAUZGCFSL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 67.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).