tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate

C34H46ClN7O7S — CID 160779201

About tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 160779201) has the molecular formula C34H46ClN7O7S and a molecular weight of 732.30 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 160779201
• Molecular Formula: C34H46ClN7O7S
• Molecular Weight: 732.30 g/mol
• Exact Mass: 731.29
• IUPAC Name: tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC1(CCCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCOC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)n4)c(Cl)n3)n2)CC1
• InChI: InChI=1S/C34H46ClN7O7S/c1-32(2,3)49-31(44)41-22-23(21-33(41,4)5)47-20-17-36-25-9-7-10-28(37-25)50(45,46)40-30(43)24-11-12-26(38-29(24)35)42-18-13-27(39-42)48-19-8-14-34(6)15-16-34/h7,9-13,18,23H,8,14-17,19-22H2,1-6H3,(H,36,37)(H,40,43)
• InChIKey: FXSDDYACQZSWAQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.30
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate (CID 160779201) is tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is CC1(CCCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCOC5CN(C(=O)OC(C)(C)C)C(C)(C)C5)n4)c(Cl)n3)n2)CC1.

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

The InChIKey is FXSDDYACQZSWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN7O7S/c1-32(2,3)49-31(44)41-22-23(21-33(41,4)5)47-20-17-36-25-9-7-10-28(37-25)50(45,46)40-30(43)24-11-12-26(38-29(24)35)42-18-13-27(39-42)48-19-8-14-34(6)15-16-34/h7,9-13,18,23H,8,14-17,19-22H2,1-6H3,(H,36,37)(H,40,43).

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

tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 732.30 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[6-[[2-chloro-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethoxy]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 160779201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).