(4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C46H55BBrF2N4O10S2- — CID 159253900

About (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

(4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 159253900) has the molecular formula C46H55BBrF2N4O10S2- and a molecular weight of 1016.81 g/mol. Its IUPAC name is (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 159253900
• Molecular Formula: C46H55BBrF2N4O10S2-
• Molecular Weight: 1016.81 g/mol
• Exact Mass: 1015.26
• IUPAC Name: (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(C)(=O)=O)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.O=S([O-])Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C23H27FN2O4S.C16H20BrFN2O2.C7H9BO4S/c1-23(2,3)30-22(27)26-16-7-10-20(26)18(12-16)15-11-19(21(24)25-13-15)14-5-8-17(9-6-14)31(4,28)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;9-8(10)7-3-1-6(2-4-7)5-13(11)12/h5-6,8-9,11,13,16,18,20H,7,10,12H2,1-4H3;6,8,10-11,13H,4-5,7H2,1-3H3;1-4,9-10H,5H2,(H,11,12)/p-1
• InChIKey: GDJVCRIILLGEJG-UHFFFAOYSA-M
• XLogP: 7.53
• TPSA: 199.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.81
LogP ≤ 5	7.53
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 159253900) is (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

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

The canonical SMILES for (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(S(C)(=O)=O)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.O=S([O-])Cc1ccc(B(O)O)cc1.

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

The InChIKey is GDJVCRIILLGEJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27FN2O4S.C16H20BrFN2O2.C7H9BO4S/c1-23(2,3)30-22(27)26-16-7-10-20(26)18(12-16)15-11-19(21(24)25-13-15)14-5-8-17(9-6-14)31(4,28)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;9-8(10)7-3-1-6(2-4-7)5-13(11)12/h5-6,8-9,11,13,16,18,20H,7,10,12H2,1-4H3;6,8,10-11,13H,4-5,7H2,1-3H3;1-4,9-10H,5H2,(H,11,12)/p-1.

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

(4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 1016.81 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-boronophenyl)methanesulfinate;tert-butyl 2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[6-fluoro-5-(4-methylsulfonylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 159253900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).