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

C25H25ClF4N4O3S — CID 178083002

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

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 178083002) has the molecular formula C25H25ClF4N4O3S and a molecular weight of 573.01 g/mol. Its IUPAC name is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 178083002
• Molecular Formula: C25H25ClF4N4O3S
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.13
• IUPAC Name: 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: [H]N=[S@](C)(=O)c1cccc(NC(=O)c2cc(Cl)c(C(F)(F)F)nc2Cc2ccc(F)cc2OCCCNC)c1
• InChI: InChI=1S/C25H25ClF4N4O3S/c1-32-9-4-10-37-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(34-21)25(28,29)30)24(35)33-17-5-3-6-18(13-17)38(2,31)36/h3,5-8,12-14,31-32H,4,9-11H2,1-2H3,(H,33,35)/t38-/m1/s1
• InChIKey: AIUBPWQKKZEBPN-KXQOOQHDSA-N
• XLogP: 5.76
• TPSA: 104.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 178083002) is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2cc(Cl)c(C(F)(F)F)nc2Cc2ccc(F)cc2OCCCNC)c1.

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

The InChIKey is AIUBPWQKKZEBPN-KXQOOQHDSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3S/c1-32-9-4-10-37-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(34-21)25(28,29)30)24(35)33-17-5-3-6-18(13-17)38(2,31)36/h3,5-8,12-14,31-32H,4,9-11H2,1-2H3,(H,33,35)/t38-/m1/s1.

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

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 573.01 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 178083002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).