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

C21H17F4N3O3S — CID 167199025

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

2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 167199025) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 167199025
• Molecular Formula: C21H17F4N3O3S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.09
• IUPAC Name: 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@](C)=O)c1
• InChI: InChI=1S/C21H17F4N3O3S/c1-11-15(21(23,24)25)10-26-20(31-16-7-8-17(22)27-12(16)2)18(11)19(29)28-13-5-4-6-14(9-13)32(3)30/h4-10H,1-3H3,(H,28,29)/t32-/m0/s1
• InChIKey: XHHJNXMROWTXEC-YTTGMZPUSA-N
• XLogP: 5.03
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 167199025) is 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@](C)=O)c1.

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

The InChIKey is XHHJNXMROWTXEC-YTTGMZPUSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c1-11-15(21(23,24)25)10-26-20(31-16-7-8-17(22)27-12(16)2)18(11)19(29)28-13-5-4-6-14(9-13)32(3)30/h4-10H,1-3H3,(H,28,29)/t32-/m0/s1.

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

2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167199025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).