4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide

C21H22F6N4O2S — CID 171800628

About 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide

4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 171800628) has the molecular formula C21H22F6N4O2S and a molecular weight of 508.49 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 171800628
• Molecular Formula: C21H22F6N4O2S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.14
• IUPAC Name: 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)ccc1F
• InChI: InChI=1S/C21H22F6N4O2S/c1-19(8-21(26,27)9-19)10-31-15(14(17(23)24)16(30-31)20(25)5-6-20)18(32)29-11-3-4-12(22)13(7-11)34(2,28)33/h3-4,7,17,28H,5-6,8-10H2,1-2H3,(H,29,32)
• InChIKey: ALOZUPILIUVNEU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide (CID 171800628) is 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)ccc1F.

What is the InChIKey of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is ALOZUPILIUVNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O2S/c1-19(8-21(26,27)9-19)10-31-15(14(17(23)24)16(30-31)20(25)5-6-20)18(32)29-11-3-4-12(22)13(7-11)34(2,28)33/h3-4,7,17,28H,5-6,8-10H2,1-2H3,(H,29,32).

What are the key properties of 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide?

4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171800628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).