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

C35H45ClF3N7O6S — CID 139389599

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

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389599) has the molecular formula C35H45ClF3N7O6S and a molecular weight of 784.30 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139389599
• Molecular Formula: C35H45ClF3N7O6S
• Molecular Weight: 784.30 g/mol
• Exact Mass: 783.28
• IUPAC Name: tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1
• InChI: InChI=1S/C35H45ClF3N7O6S/c1-32(2,3)52-31(48)45-22-23(21-33(45,4)5)9-8-18-44(6)25-10-7-11-28(40-25)53(49,50)43-30(47)24-12-13-26(41-29(24)36)46-19-14-27(42-46)51-20-17-34(15-16-34)35(37,38)39/h7,10-14,19,23H,8-9,15-18,20-22H2,1-6H3,(H,43,47)
• InChIKey: LNAPOMDHQAFMQZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 148.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.30
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
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 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389599) is tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CN(CCCC1CN(C(=O)OC(C)(C)C)C(C)(C)C1)c1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2Cl)n1.

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

The InChIKey is LNAPOMDHQAFMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClF3N7O6S/c1-32(2,3)52-31(48)45-22-23(21-33(45,4)5)9-8-18-44(6)25-10-7-11-28(40-25)53(49,50)43-30(47)24-12-13-26(41-29(24)36)46-19-14-27(42-46)51-20-17-34(15-16-34)35(37,38)39/h7,10-14,19,23H,8-9,15-18,20-22H2,1-6H3,(H,43,47).

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

tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 784.30 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[6-[[2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]-methylamino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).