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

C46H53BBrF5N4O6 — CID 161412029

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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid (PubChem CID 161412029) has the molecular formula C46H53BBrF5N4O6 and a molecular weight of 943.66 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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid
• PubChem CID: 161412029
• Molecular Formula: C46H53BBrF5N4O6
• Molecular Weight: 943.66 g/mol
• Exact Mass: 942.32
• 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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C23H24F4N2O2.C16H20BrFN2O2.C7H9BO2/c1-22(2,3)31-21(30)29-16-8-9-19(29)17(11-16)14-10-18(20(24)28-12-14)13-4-6-15(7-5-13)23(25,26)27;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;1-6-2-4-7(5-3-6)8(9)10/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,9-10H,1H3
• InChIKey: VVPAWWRGJWFHSW-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.66
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid (CID 161412029) 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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(-c3ccc(C(F)(F)F)cc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(F)c(Br)c1)C2.Cc1ccc(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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid?

The InChIKey is VVPAWWRGJWFHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O2.C16H20BrFN2O2.C7H9BO2/c1-22(2,3)31-21(30)29-16-8-9-19(29)17(11-16)14-10-18(20(24)28-12-14)13-4-6-15(7-5-13)23(25,26)27;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;1-6-2-4-7(5-3-6)8(9)10/h4-7,10,12,16-17,19H,8-9,11H2,1-3H3;6,8,10-11,13H,4-5,7H2,1-3H3;2-5,9-10H,1H3.

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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid has a molecular weight of 943.66 g/mol, XLogP of 10.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 161412029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).