3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C23H23F7N4O2S — CID 171800757

About 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800757) has the molecular formula C23H23F7N4O2S and a molecular weight of 552.52 g/mol. Its IUPAC name is 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800757
• Molecular Formula: C23H23F7N4O2S
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.14
• IUPAC Name: 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C34CC(C3)C4(F)F)nn2CC2(C)CC(F)(F)C2)c1
• InChI: InChI=1S/C23H23F7N4O2S/c1-19(9-21(24,25)10-19)11-34-16(18(35)32-13-4-3-5-14(6-13)37(2,31)36)15(23(28,29)30)17(33-34)20-7-12(8-20)22(20,26)27/h3-6,12,31H,7-11H2,1-2H3,(H,32,35)
• InChIKey: XMUHHRGAHJLMGD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800757) is 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C34CC(C3)C4(F)F)nn2CC2(C)CC(F)(F)C2)c1.

What is the InChIKey of 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is XMUHHRGAHJLMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N4O2S/c1-19(9-21(24,25)10-19)11-34-16(18(35)32-13-4-3-5-14(6-13)37(2,31)36)15(23(28,29)30)17(33-34)20-7-12(8-20)22(20,26)27/h3-6,12,31H,7-11H2,1-2H3,(H,32,35).

What are the key properties of 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-1-bicyclo[1.1.1]pentanyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).