5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C₂₅H₂₄ClF₄N₃O₃S — CID 177358054

About 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177358054) has the molecular formula C₂₅H₂₄ClF₄N₃O₃S and a molecular weight of 558.00 g/mol. Its IUPAC name is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 177358054
• Molecular Formula: C₂₅H₂₄ClF₄N₃O₃S
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.12
• IUPAC Name: 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CNCCCOc1cc(F)ccc1Cc1nc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)=O)c1
• InChI: InChI=1S/C25H24ClF4N3O3S/c1-31-9-4-10-36-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(33-21)25(28,29)30)24(34)32-17-5-3-6-18(13-17)37(2)35/h3,5-8,12-14,31H,4,9-11H2,1-2H3,(H,32,34)
• InChIKey: ASOXOYZNUUZQLZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 177358054) is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CNCCCOc1cc(F)ccc1Cc1nc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)=O)c1.

What is the InChIKey of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is ASOXOYZNUUZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N3O3S/c1-31-9-4-10-36-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(33-21)25(28,29)30)24(34)32-17-5-3-6-18(13-17)37(2)35/h3,5-8,12-14,31H,4,9-11H2,1-2H3,(H,32,34).

What are the key properties of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 558.00 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177358054 — identifiers, structure, computed properties (public domain)

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