3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H20F7N5O2S — CID 171800549

About 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800549) has the molecular formula C20H20F7N5O2S and a molecular weight of 527.47 g/mol. Its IUPAC name is 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800549
• Molecular Formula: C20H20F7N5O2S
• Molecular Weight: 527.47 g/mol
• Exact Mass: 527.12
• IUPAC Name: 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3C(F)C3F)nn2CC2(C)CC(F)(F)C2)ccn1
• InChI: InChI=1S/C20H20F7N5O2S/c1-18(6-19(23,24)7-18)8-32-16(12(20(25,26)27)15(31-32)11-13(21)14(11)22)17(33)30-9-3-4-29-10(5-9)35(2,28)34/h3-5,11,13-14,28H,6-8H2,1-2H3,(H,29,30,33)
• InChIKey: CRGUQCWDFAPBPA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800549) is 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3C(F)C3F)nn2CC2(C)CC(F)(F)C2)ccn1.

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

The InChIKey is CRGUQCWDFAPBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7N5O2S/c1-18(6-19(23,24)7-18)8-32-16(12(20(25,26)27)15(31-32)11-13(21)14(11)22)17(33)30-9-3-4-29-10(5-9)35(2,28)34/h3-5,11,13-14,28H,6-8H2,1-2H3,(H,29,30,33).

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

3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 527.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).