tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid

C44H54BBrF2N6O10S2 — CID 158067336

About tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid (PubChem CID 158067336) has the molecular formula C44H54BBrF2N6O10S2 and a molecular weight of 1019.79 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid
• PubChem CID: 158067336
• Molecular Formula: C44H54BBrF2N6O10S2
• Molecular Weight: 1019.79 g/mol
• Exact Mass: 1018.26
• IUPAC Name: tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(N)(=O)=O)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.NS(=O)(=O)c1ccc(B(O)O)cc1
• InChI: InChI=1S/C22H26FN3O4S.C16H20BrFN2O2.C6H8BNO4S/c1-22(2,3)30-21(27)26-15-6-9-19(26)17(11-15)14-10-18(20(23)25-12-14)13-4-7-16(8-5-13)31(24,28)29;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h4-5,7-8,10,12,15,17,19H,6,9,11H2,1-3H3,(H2,24,28,29);6,8,10-11,13H,4-5,7H2,1-3H3;1-4,9-10H,(H2,8,11,12)
• InChIKey: FLJWXEWBWRXLJZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 245.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.79
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid?

The IUPAC name of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid (CID 158067336) is tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid.

What is the SMILES notation for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid?

The canonical SMILES for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(N)(=O)=O)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.NS(=O)(=O)c1ccc(B(O)O)cc1.

What is the InChIKey of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid?

The InChIKey is FLJWXEWBWRXLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S.C16H20BrFN2O2.C6H8BNO4S/c1-22(2,3)30-21(27)26-15-6-9-19(26)17(11-15)14-10-18(20(23)25-12-14)13-4-7-16(8-5-13)31(24,28)29;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h4-5,7-8,10,12,15,17,19H,6,9,11H2,1-3H3,(H2,24,28,29);6,8,10-11,13H,4-5,7H2,1-3H3;1-4,9-10H,(H2,8,11,12).

What are the key properties of tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid?

tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid has a molecular weight of 1019.79 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-sulfamoylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-sulfamoylphenyl)boronic acid is sourced from PubChem (CID 158067336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).