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

C30H37ClF3N7O6S — CID 139389434

About 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139389434) has the molecular formula C30H37ClF3N7O6S and a molecular weight of 716.18 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]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• PubChem CID: 139389434
• Molecular Formula: C30H37ClF3N7O6S
• Molecular Weight: 716.18 g/mol
• Exact Mass: 715.22
• IUPAC Name: 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
• SMILES: Cc1nn(CCCCC2CN(C(=O)O)C(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3CC3C(F)(F)F)n2)nc1Cl
• InChI: InChI=1S/C30H37ClF3N7O6S/c1-18-23(17-39(36-18)11-5-4-6-19-15-29(2,3)40(16-19)28(43)44)48(45,46)38-27(42)21-7-8-24(35-26(21)31)41-12-9-25(37-41)47-13-10-20-14-22(20)30(32,33)34/h7-9,12,17,19-20,22H,4-6,10-11,13-16H2,1-3H3,(H,38,42)(H,43,44)
• InChIKey: CWLASYFVNOJHPY-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 161.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.18
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139389434) is 4-[4-[4-[[2-chloro-6-[3-[2-[2-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is Cc1nn(CCCCC2CN(C(=O)O)C(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3CC3C(F)(F)F)n2)nc1Cl.

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

The InChIKey is CWLASYFVNOJHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O6S/c1-18-23(17-39(36-18)11-5-4-6-19-15-29(2,3)40(16-19)28(43)44)48(45,46)38-27(42)21-7-8-24(35-26(21)31)41-12-9-25(37-41)47-13-10-20-14-22(20)30(32,33)34/h7-9,12,17,19-20,22H,4-6,10-11,13-16H2,1-3H3,(H,38,42)(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]-3-methylpyrazol-1-yl]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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 716.18 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-methylpyrazol-1-yl]butyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).