N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide

C22H20F4N4O3S — CID 171071988

About N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171071988) has the molecular formula C22H20F4N4O3S and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 171071988
• Molecular Formula: C22H20F4N4O3S
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.12
• IUPAC Name: N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ncc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C22H20F4N4O3S/c1-12-16(22(24,25)26)11-28-21(33-17-8-9-18(23)29-13(17)2)19(12)20(31)30-14-6-5-7-15(10-14)34(4,32)27-3/h5-11H,1-4H3,(H,30,31)
• InChIKey: KWJXAZFMQJVPDP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171071988) is N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is CN=S(C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ncc(C(F)(F)F)c2C)c1.

What is the InChIKey of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is KWJXAZFMQJVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O3S/c1-12-16(22(24,25)26)11-28-21(33-17-8-9-18(23)29-13(17)2)19(12)20(31)30-14-6-5-7-15(10-14)34(4,32)27-3/h5-11H,1-4H3,(H,30,31).

What are the key properties of N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171071988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).