N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C23H25F5N4O3S — CID 171800504

About N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800504) has the molecular formula C23H25F5N4O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800504
• Molecular Formula: C23H25F5N4O3S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CC(=O)N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2(C)CC(F)(F)C2)c1
• InChI: InChI=1S/C23H25F5N4O3S/c1-13(33)31-36(3,35)16-6-4-5-15(9-16)29-20(34)19-17(23(26,27)28)18(14-7-8-14)30-32(19)12-21(2)10-22(24,25)11-21/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,29,34)
• InChIKey: OYPMZQNMXGIJQP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800504) is N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is CC(=O)N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2(C)CC(F)(F)C2)c1.

What is the InChIKey of N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is OYPMZQNMXGIJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3S/c1-13(33)31-36(3,35)16-6-4-5-15(9-16)29-20(34)19-17(23(26,27)28)18(14-7-8-14)30-32(19)12-21(2)10-22(24,25)11-21/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,29,34).

What are the key properties of N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).