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

C21H24F5N5O2S — CID 171800625

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

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800625) has the molecular formula C21H24F5N5O2S and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800625
• Molecular Formula: C21H24F5N5O2S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.16
• IUPAC Name: 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)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(C3CC3)nn2CC2(C)CCC(F)(F)C2)ccn1
• InChI: InChI=1S/C21H24F5N5O2S/c1-19(6-7-20(22,23)10-19)11-31-17(15(21(24,25)26)16(30-31)12-3-4-12)18(32)29-13-5-8-28-14(9-13)34(2,27)33/h5,8-9,12,27H,3-4,6-7,10-11H2,1-2H3,(H,28,29,32)
• InChIKey: GOGLZCPQNHDYHV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800625) is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)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(C3CC3)nn2CC2(C)CCC(F)(F)C2)ccn1.

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

The InChIKey is GOGLZCPQNHDYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N5O2S/c1-19(6-7-20(22,23)10-19)11-31-17(15(21(24,25)26)16(30-31)12-3-4-12)18(32)29-13-5-8-28-14(9-13)34(2,27)33/h5,8-9,12,27H,3-4,6-7,10-11H2,1-2H3,(H,28,29,32).

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

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).