6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane

C45H44BBr2F16N11O7 — CID 157284887

About 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane

6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane (PubChem CID 157284887) has the molecular formula C45H44BBr2F16N11O7 and a molecular weight of 1325.50 g/mol. Its IUPAC name is 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane.

Molecular Properties

• Compound Name: 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane
• PubChem CID: 157284887
• Molecular Formula: C45H44BBr2F16N11O7
• Molecular Weight: 1325.50 g/mol
• Exact Mass: 1323.16
• IUPAC Name: 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane
• SMILES: C.C.CC1(C)OB(c2cnc(OCC(F)(F)F)c(F)c2)OC1(C)C.FC(F)c1nnc2ccc(Br)cn12.Fc1cc(-c2ccc3nnc(C(F)F)n3c2)cnc1OCC(F)(F)F.NNc1ccc(Br)cn1.O=C(OC(=O)C(F)F)C(F)F
• InChI: InChI=1S/C14H8F6N4O.C13H16BF4NO3.C7H4BrF2N3.C5H6BrN3.C4H2F4O3.2CH4/c15-9-3-8(4-21-13(9)25-6-14(18,19)20)7-1-2-10-22-23-12(11(16)17)24(10)5-7;1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18;8-4-1-2-5-11-12-7(6(9)10)13(5)3-4;6-4-1-2-5(9-7)8-3-4;5-1(6)3(9)11-4(10)2(7)8;;/h1-5,11H,6H2;5-6H,7H2,1-4H3;1-3,6H;1-3H,7H2,(H,8,9);1-2H;2*1H4
• InChIKey: BACMBVMAWCQBCM-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 217.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.50
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane?

The IUPAC name of 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane (CID 157284887) is 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane.

What is the SMILES notation for 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane?

The canonical SMILES for 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane is C.C.CC1(C)OB(c2cnc(OCC(F)(F)F)c(F)c2)OC1(C)C.FC(F)c1nnc2ccc(Br)cn12.Fc1cc(-c2ccc3nnc(C(F)F)n3c2)cnc1OCC(F)(F)F.NNc1ccc(Br)cn1.O=C(OC(=O)C(F)F)C(F)F.

What is the InChIKey of 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane?

The InChIKey is BACMBVMAWCQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O.C13H16BF4NO3.C7H4BrF2N3.C5H6BrN3.C4H2F4O3.2CH4/c15-9-3-8(4-21-13(9)25-6-14(18,19)20)7-1-2-10-22-23-12(11(16)17)24(10)5-7;1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18;8-4-1-2-5-11-12-7(6(9)10)13(5)3-4;6-4-1-2-5(9-7)8-3-4;5-1(6)3(9)11-4(10)2(7)8;;/h1-5,11H,6H2;5-6H,7H2,1-4H3;1-3,6H;1-3H,7H2,(H,8,9);1-2H;2*1H4.

What are the key properties of 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane?

6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane has a molecular weight of 1325.50 g/mol, XLogP of 11.69, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2,2-difluoroacetyl) 2,2-difluoroacetate;3-(difluoromethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine;methane is sourced from PubChem (CID 157284887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).