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

C20H15F5N4O3S — CID 171072186

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

N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171072186) has the molecular formula C20H15F5N4O3S and a molecular weight of 486.42 g/mol. Its IUPAC name is N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 171072186
• Molecular Formula: C20H15F5N4O3S
• Molecular Weight: 486.42 g/mol
• Exact Mass: 486.08
• IUPAC Name: N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1ccc(F)c([S@@](N)=O)c1
• InChI: InChI=1S/C20H15F5N4O3S/c1-9-12(20(23,24)25)8-27-19(32-14-5-6-16(22)28-10(14)2)17(9)18(30)29-11-3-4-13(21)15(7-11)33(26)31/h3-8H,26H2,1-2H3,(H,29,30)/t33-/m0/s1
• InChIKey: GGDPXTSXNZBWEZ-XIFFEERXSA-N
• XLogP: 4.42
• TPSA: 107.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171072186) is N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1ccc(F)c([S@@](N)=O)c1.

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

The InChIKey is GGDPXTSXNZBWEZ-XIFFEERXSA-N. The full InChI is InChI=1S/C20H15F5N4O3S/c1-9-12(20(23,24)25)8-27-19(32-14-5-6-16(22)28-10(14)2)17(9)18(30)29-11-3-4-13(21)15(7-11)33(26)31/h3-8H,26H2,1-2H3,(H,29,30)/t33-/m0/s1.

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

N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).