4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C32H37ClF3N5O6S — CID 139389205

About 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389205) has the molecular formula C32H37ClF3N5O6S and a molecular weight of 712.19 g/mol. Its IUPAC name is 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• PubChem CID: 139389205
• Molecular Formula: C32H37ClF3N5O6S
• Molecular Weight: 712.19 g/mol
• Exact Mass: 711.21
• IUPAC Name: 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• SMILES: CC1(C)CC(CCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CC5C(F)(F)F)n4)nc3Cl)cc2)CN1C(=O)O
• InChI: InChI=1S/C32H37ClF3N5O6S/c1-31(2)18-21(19-40(31)30(43)44)6-4-3-5-20-7-9-23(10-8-20)48(45,46)39-29(42)24-11-12-26(37-28(24)33)41-15-13-27(38-41)47-16-14-22-17-25(22)32(34,35)36/h7-13,15,21-22,25H,3-6,14,16-19H2,1-2H3,(H,39,42)(H,43,44)
• InChIKey: MEUMSWLAJYKPIC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.19
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389205) is 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)CC(CCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CC5C(F)(F)F)n4)nc3Cl)cc2)CN1C(=O)O.

What is the InChIKey of 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

The InChIKey is MEUMSWLAJYKPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N5O6S/c1-31(2)18-21(19-40(31)30(43)44)6-4-3-5-20-7-9-23(10-8-20)48(45,46)39-29(42)24-11-12-26(37-28(24)33)41-15-13-27(38-41)47-16-14-22-17-25(22)32(34,35)36/h7-13,15,21-22,25H,3-6,14,16-19H2,1-2H3,(H,39,42)(H,43,44).

What are the key properties of 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?

4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 712.19 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]phenyl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).