[5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

C30H27Br3ClF4N5O5 — CID 163987271

About [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

[5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (PubChem CID 163987271) has the molecular formula C30H27Br3ClF4N5O5 and a molecular weight of 888.73 g/mol. Its IUPAC name is [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
• PubChem CID: 163987271
• Molecular Formula: C30H27Br3ClF4N5O5
• Molecular Weight: 888.73 g/mol
• Exact Mass: 884.92
• IUPAC Name: [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(N2CC3C(C2)C3(F)F)c(Br)c1.OCc1cnc(N2CC3C(C2)C3(F)F)c(Br)c1
• InChI: InChI=1S/C12H11BrF2N2O2.C11H11BrF2N2O.C7H5BrClNO2/c1-19-11(18)6-2-9(13)10(16-3-6)17-4-7-8(5-17)12(7,14)15;12-9-1-6(5-17)2-15-10(9)16-3-7-8(4-16)11(7,13)14;1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3,7-8H,4-5H2,1H3;1-2,7-8,17H,3-5H2;2-3H,1H3
• InChIKey: TXLFVPJHGPMHFW-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.73
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?

The IUPAC name of [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (CID 163987271) is [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.

What is the SMILES notation for [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?

The canonical SMILES for [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(Br)c1.COC(=O)c1cnc(N2CC3C(C2)C3(F)F)c(Br)c1.OCc1cnc(N2CC3C(C2)C3(F)F)c(Br)c1.

What is the InChIKey of [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?

The InChIKey is TXLFVPJHGPMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2.C11H11BrF2N2O.C7H5BrClNO2/c1-19-11(18)6-2-9(13)10(16-3-6)17-4-7-8(5-17)12(7,14)15;12-9-1-6(5-17)2-15-10(9)16-3-7-8(4-16)11(7,13)14;1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3,7-8H,4-5H2,1H3;1-2,7-8,17H,3-5H2;2-3H,1H3.

What are the key properties of [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?

[5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate has a molecular weight of 888.73 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 5-bromo-6-chloropyridine-3-carboxylate;methyl 5-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 163987271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).