6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

C23H28F2N4O2S — CID 169124179

About 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 169124179) has the molecular formula C23H28F2N4O2S and a molecular weight of 462.57 g/mol. Its IUPAC name is 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 169124179
• Molecular Formula: C23H28F2N4O2S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.19
• IUPAC Name: 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]N=[S@](C)(=O)c1cccc(NC(=O)c2ccc(CCC=C)nc2N2CCCC(F)(F)CC2)c1
• InChI: InChI=1S/C23H28F2N4O2S/c1-3-4-7-17-10-11-20(21(27-17)29-14-6-12-23(24,25)13-15-29)22(30)28-18-8-5-9-19(16-18)32(2,26)31/h3,5,8-11,16,26H,1,4,6-7,12-15H2,2H3,(H,28,30)/t32-/m1/s1
• InChIKey: CGUBRCASPASOOQ-JGCGQSQUSA-N
• XLogP: 5.11
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 169124179) is 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2ccc(CCC=C)nc2N2CCCC(F)(F)CC2)c1.

What is the InChIKey of 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

The InChIKey is CGUBRCASPASOOQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C23H28F2N4O2S/c1-3-4-7-17-10-11-20(21(27-17)29-14-6-12-23(24,25)13-15-29)22(30)28-18-8-5-9-19(16-18)32(2,26)31/h3,5,8-11,16,26H,1,4,6-7,12-15H2,2H3,(H,28,30)/t32-/m1/s1.

What are the key properties of 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?

6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169124179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).