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

C23H20F4N4O4S — CID 171072005

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

N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171072005) has the molecular formula C23H20F4N4O4S and a molecular weight of 524.50 g/mol. Its IUPAC name is N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 171072005
• Molecular Formula: C23H20F4N4O4S
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.11
• IUPAC Name: N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC(=O)N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ncc(C(F)(F)F)c2C)c1
• InChI: InChI=1S/C23H20F4N4O4S/c1-12-17(23(25,26)27)11-28-22(35-18-8-9-19(24)29-13(18)2)20(12)21(33)30-15-6-5-7-16(10-15)36(4,34)31-14(3)32/h5-11H,1-4H3,(H,30,33)/t36-/m1/s1
• InChIKey: YZQSUDXZFGOGSR-PSXMRANNSA-N
• XLogP: 5.30
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.30
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-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171072005) is N-[3-(N-acetyl-S-methylsulfonimidoyl)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-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is CC(=O)N=[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-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is YZQSUDXZFGOGSR-PSXMRANNSA-N. The full InChI is InChI=1S/C23H20F4N4O4S/c1-12-17(23(25,26)27)11-28-22(35-18-8-9-19(24)29-13(18)2)20(12)21(33)30-15-6-5-7-16(10-15)36(4,34)31-14(3)32/h5-11H,1-4H3,(H,30,33)/t36-/m1/s1.

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

N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171072005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).