tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate

C36H46ClF3N6O6S — CID 139389420

About tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389420) has the molecular formula C36H46ClF3N6O6S and a molecular weight of 783.31 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139389420
• Molecular Formula: C36H46ClF3N6O6S
• Molecular Weight: 783.31 g/mol
• Exact Mass: 782.28
• IUPAC Name: tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CC1(C)C
• InChI: InChI=1S/C36H46ClF3N6O6S/c1-33(2,3)52-32(48)45-23-24(21-34(45,4)5)9-7-6-8-10-25-11-12-26(22-41-25)53(49,50)44-31(47)27-13-14-28(42-30(27)37)46-19-15-29(43-46)51-20-18-35(16-17-35)36(38,39)40/h11-15,19,22,24H,6-10,16-18,20-21,23H2,1-5H3,(H,44,47)
• InChIKey: FVZUFHHFKQQFPS-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 145.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.31
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389420) is tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CC1(C)C.

What is the InChIKey of tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is FVZUFHHFKQQFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClF3N6O6S/c1-33(2,3)52-32(48)45-23-24(21-34(45,4)5)9-7-6-8-10-25-11-12-26(22-41-25)53(49,50)44-31(47)27-13-14-28(42-30(27)37)46-19-15-29(43-46)51-20-18-35(16-17-35)36(38,39)40/h11-15,19,22,24H,6-10,16-18,20-21,23H2,1-5H3,(H,44,47).

What are the key properties of tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 783.31 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[5-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]pentyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).