1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C30H23F5N2O3S — CID 59726277

About 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726277) has the molecular formula C30H23F5N2O3S and a molecular weight of 586.58 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726277
• Molecular Formula: C30H23F5N2O3S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.13
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CC(C)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(S(C)(=O)=O)c1
• InChI: InChI=1S/C30H23F5N2O3S/c1-17(2)21-10-22(12-24(11-21)41(3,39)40)18-5-4-6-19(9-18)28-14-26(30(33,34)35)25(15-36)29(38)37(28)16-20-7-8-23(31)13-27(20)32/h4-14,17H,16H2,1-3H3
• InChIKey: SUVRPJXXJDGAND-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 79.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726277) is 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(S(C)(=O)=O)c1.

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

The InChIKey is SUVRPJXXJDGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N2O3S/c1-17(2)21-10-22(12-24(11-21)41(3,39)40)18-5-4-6-19(9-18)28-14-26(30(33,34)35)25(15-36)29(38)37(28)16-20-7-8-23(31)13-27(20)32/h4-14,17H,16H2,1-3H3.

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

1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 586.58 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).