3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C22H24F7N4O2S+ — CID 174241382

About 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174241382) has the molecular formula C22H24F7N4O2S+ and a molecular weight of 541.51 g/mol. Its IUPAC name is 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 174241382
• Molecular Formula: C22H24F7N4O2S+
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.15
• IUPAC Name: 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CCC(F)(F)C3)nn2CC2(C)CC(F)(F)C2)cc[n+]1O
• InChI: InChI=1S/C22H23F7N4O2S/c1-19(9-21(25,26)10-19)11-32-17(18(34)30-13-4-6-33(35)14(7-13)36-2)15(22(27,28)29)16(31-32)12-3-5-20(23,24)8-12/h4,6-7,12,35H,3,5,8-11H2,1-2H3/p+1
• InChIKey: RADSLCWVPGCCLC-UHFFFAOYSA-O
• XLogP: 5.74
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 174241382) is 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CCC(F)(F)C3)nn2CC2(C)CC(F)(F)C2)cc[n+]1O.

What is the InChIKey of 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is RADSLCWVPGCCLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F7N4O2S/c1-19(9-21(25,26)10-19)11-32-17(18(34)30-13-4-6-33(35)14(7-13)36-2)15(22(27,28)29)16(31-32)12-3-5-20(23,24)8-12/h4,6-7,12,35H,3,5,8-11H2,1-2H3/p+1.

What are the key properties of 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174241382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).