3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid

C20H20BBrF4N4O2 — CID 159275409

About 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid

3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid (PubChem CID 159275409) has the molecular formula C20H20BBrF4N4O2 and a molecular weight of 515.11 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid
• PubChem CID: 159275409
• Molecular Formula: C20H20BBrF4N4O2
• Molecular Weight: 515.11 g/mol
• Exact Mass: 514.08
• IUPAC Name: 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid
• SMILES: FC1(F)C2CN(c3ccc(Br)cn3)CC21.OB(O)c1ccc(N2CC3C(C2)C3(F)F)nc1
• InChI: InChI=1S/C10H11BF2N2O2.C10H9BrF2N2/c12-10(13)7-4-15(5-8(7)10)9-2-1-6(3-14-9)11(16)17;11-6-1-2-9(14-3-6)15-4-7-8(5-15)10(7,12)13/h1-3,7-8,16-17H,4-5H2;1-3,7-8H,4-5H2
• InChIKey: KYFYDMWAHCSXAE-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 72.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.11
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid?

The IUPAC name of 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid (CID 159275409) is 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid.

What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid?

The canonical SMILES for 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid is FC1(F)C2CN(c3ccc(Br)cn3)CC21.OB(O)c1ccc(N2CC3C(C2)C3(F)F)nc1.

What is the InChIKey of 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid?

The InChIKey is KYFYDMWAHCSXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF2N2O2.C10H9BrF2N2/c12-10(13)7-4-15(5-8(7)10)9-2-1-6(3-14-9)11(16)17;11-6-1-2-9(14-3-6)15-4-7-8(5-15)10(7,12)13/h1-3,7-8,16-17H,4-5H2;1-3,7-8H,4-5H2.

What are the key properties of 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid?

3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid has a molecular weight of 515.11 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159275409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).