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

C25H15F5N2O2S — CID 59726601

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

1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726601) has the molecular formula C25H15F5N2O2S and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726601
• Molecular Formula: C25H15F5N2O2S
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.08
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(CO)cc3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C25H15F5N2O2S/c26-17-6-5-16(20(27)9-17)12-32-21(10-19(25(28,29)30)18(11-31)24(32)34)23-8-7-22(35-23)15-3-1-14(13-33)2-4-15/h1-10,33H,12-13H2
• InChIKey: MTMZIDUHQZLOHY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726601) is 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(CO)cc3)s2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is MTMZIDUHQZLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F5N2O2S/c26-17-6-5-16(20(27)9-17)12-32-21(10-19(25(28,29)30)18(11-31)24(32)34)23-8-7-22(35-23)15-3-1-14(13-33)2-4-15/h1-10,33H,12-13H2.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 502.46 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).