tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

C37H48ClN7O6S — CID 139389054

About tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389054) has the molecular formula C37H48ClN7O6S and a molecular weight of 754.35 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 139389054
• Molecular Formula: C37H48ClN7O6S
• Molecular Weight: 754.35 g/mol
• Exact Mass: 753.31
• IUPAC Name: tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5C6(CC6)C56CC6)n4)nc3Cl)cn2)CC1(C)C
• InChI: InChI=1S/C37H48ClN7O6S/c1-34(2,3)51-33(47)44-22-24(20-35(44,4)5)8-6-7-18-39-28-11-9-25(21-40-28)52(48,49)43-32(46)26-10-12-29(41-31(26)38)45-19-13-30(42-45)50-23-27-36(14-15-36)37(27)16-17-37/h9-13,19,21,24,27H,6-8,14-18,20,22-23H2,1-5H3,(H,39,40)(H,43,46)
• InChIKey: YOUAERLQDBVKKY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.35
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389054) is tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC5C6(CC6)C56CC6)n4)nc3Cl)cn2)CC1(C)C.

What is the InChIKey of tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is YOUAERLQDBVKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN7O6S/c1-34(2,3)51-33(47)44-22-24(20-35(44,4)5)8-6-7-18-39-28-11-9-25(21-40-28)52(48,49)43-32(46)26-10-12-29(41-31(26)38)45-19-13-30(42-45)50-23-27-36(14-15-36)37(27)16-17-37/h9-13,19,21,24,27H,6-8,14-18,20,22-23H2,1-5H3,(H,39,40)(H,43,46).

What are the key properties of tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 754.35 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-[[2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).