tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate

C32H39ClF3N7O6S — CID 139389122

About tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389122) has the molecular formula C32H39ClF3N7O6S and a molecular weight of 742.22 g/mol. Its IUPAC name is tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139389122
• Molecular Formula: C32H39ClF3N7O6S
• Molecular Weight: 742.22 g/mol
• Exact Mass: 741.23
• IUPAC Name: tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CCC1(C)C
• InChI: InChI=1S/C32H39ClF3N7O6S/c1-29(2,3)49-28(45)43-20(11-13-30(43,4)5)19-37-22-7-6-8-25(38-22)50(46,47)41-27(44)21-9-10-23(39-26(21)33)42-17-12-24(40-42)48-18-16-31(14-15-31)32(34,35)36/h6-10,12,17,20H,11,13-16,18-19H2,1-5H3,(H,37,38)(H,41,44)
• InChIKey: DZAILNAPRUNDLQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.22
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389122) is tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CCC1(C)C.

What is the InChIKey of tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is DZAILNAPRUNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF3N7O6S/c1-29(2,3)49-28(45)43-20(11-13-30(43,4)5)19-37-22-7-6-8-25(38-22)50(46,47)41-27(44)21-9-10-23(39-26(21)33)42-17-12-24(40-42)48-18-16-31(14-15-31)32(34,35)36/h6-10,12,17,20H,11,13-16,18-19H2,1-5H3,(H,37,38)(H,41,44).

What are the key properties of tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 742.22 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).