2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

C37H32BBrF9N9O2 — CID 159002482

About 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (PubChem CID 159002482) has the molecular formula C37H32BBrF9N9O2 and a molecular weight of 896.42 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
• PubChem CID: 159002482
• Molecular Formula: C37H32BBrF9N9O2
• Molecular Weight: 896.42 g/mol
• Exact Mass: 895.18
• IUPAC Name: 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
• SMILES: CC1(C)OB(c2cccc(C(F)(F)F)n2)OC1(C)C.FC(F)(F)c1cccc(Br)n1.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C(F)(F)F)n4)ncn3C(C)C)nn12
• InChI: InChI=1S/C19H14F3N7.C12H15BF3NO2.C6H3BrF3N/c1-11(2)28-10-25-17(12-5-4-6-14(26-12)19(20,21)22)18(28)13-7-8-15-24-9-16(23-3)29(15)27-13;1-10(2)11(3,4)19-13(18-10)9-7-5-6-8(17-9)12(14,15)16;7-5-3-1-2-4(11-5)6(8,9)10/h4-11H,1-2H3;5-7H,1-4H3;1-3H
• InChIKey: JRMUNISGZKLKEK-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 109.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.42
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (CID 159002482) is 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The canonical SMILES for 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is CC1(C)OB(c2cccc(C(F)(F)F)n2)OC1(C)C.FC(F)(F)c1cccc(Br)n1.[C-]#[N+]c1cnc2ccc(-c3c(-c4cccc(C(F)(F)F)n4)ncn3C(C)C)nn12.

What is the InChIKey of 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The InChIKey is JRMUNISGZKLKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7.C12H15BF3NO2.C6H3BrF3N/c1-11(2)28-10-25-17(12-5-4-6-14(26-12)19(20,21)22)18(28)13-7-8-15-24-9-16(23-3)29(15)27-13;1-10(2)11(3,4)19-13(18-10)9-7-5-6-8(17-9)12(14,15)16;7-5-3-1-2-4(11-5)6(8,9)10/h4-11H,1-2H3;5-7H,1-4H3;1-3H.

What are the key properties of 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine has a molecular weight of 896.42 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(trifluoromethyl)pyridine;3-isocyano-6-[3-propan-2-yl-5-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]imidazo[1,2-b]pyridazine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 159002482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).