bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H63BBrF3N12O2 — CID 160920763

About bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 160920763) has the molecular formula C54H63BBrF3N12O2 and a molecular weight of 1059.89 g/mol. Its IUPAC name is bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 160920763
• Molecular Formula: C54H63BBrF3N12O2
• Molecular Weight: 1059.89 g/mol
• Exact Mass: 1058.44
• IUPAC Name: bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Fc1ncc(C2CC3CCC2N3)cc1Br.Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1
• InChI: InChI=1S/2C16H17FN4.C11H17BN2O2.C11H12BrFN2/c2*17-16-13(9-1-4-15(18)19-7-9)5-10(8-20-16)12-6-11-2-3-14(12)21-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7/h2*1,4-5,7-8,11-12,14,21H,2-3,6H2,(H2,18,19);5-7H,1-4H3,(H2,13,14);3,5,7-8,10,15H,1-2,4H2
• InChIKey: SRZNJGLJLOECNE-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 209.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.89
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 160920763) is bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Fc1ncc(C2CC3CCC2N3)cc1Br.Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cn1.

What is the InChIKey of bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is SRZNJGLJLOECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17FN4.C11H17BN2O2.C11H12BrFN2/c2*17-16-13(9-1-4-15(18)19-7-9)5-10(8-20-16)12-6-11-2-3-14(12)21-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7/h2*1,4-5,7-8,11-12,14,21H,2-3,6H2,(H2,18,19);5-7H,1-4H3,(H2,13,14);3,5,7-8,10,15H,1-2,4H2.

What are the key properties of bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1059.89 g/mol, XLogP of 8.50, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine);2-(5-bromo-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 160920763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).