tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate

C35H44BrClN6O5S — CID 156639303

About tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 156639303) has the molecular formula C35H44BrClN6O5S and a molecular weight of 776.20 g/mol. Its IUPAC name is tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 156639303
• Molecular Formula: C35H44BrClN6O5S
• Molecular Weight: 776.20 g/mol
• Exact Mass: 774.20
• IUPAC Name: tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2CC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C
• InChI: InChI=1S/C35H44BrClN6O5S/c1-32(2,3)21-14-15-38-24(16-21)25(17-22-18-35(22)19-34(7,8)43(20-35)31(45)48-33(4,5)6)39-27-10-9-11-28(41-27)49(46,47)42-30(44)23-12-13-26(36)40-29(23)37/h9-16,22,25H,17-20H2,1-8H3,(H,39,41)(H,42,44)
• InChIKey: JQDGGHRXQQMPDT-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.20
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate (CID 156639303) is tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2CC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.

What is the InChIKey of tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is JQDGGHRXQQMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrClN6O5S/c1-32(2,3)21-14-15-38-24(16-21)25(17-22-18-35(22)19-34(7,8)43(20-35)31(45)48-33(4,5)6)39-27-10-9-11-28(41-27)49(46,47)42-30(44)23-12-13-26(36)40-29(23)37/h9-16,22,25H,17-20H2,1-8H3,(H,39,41)(H,42,44).

What are the key properties of tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 776.20 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 156639303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).