sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate

C63H68BBr3Cl3F18N14NaO10 — CID 158726873

About sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate

sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate (PubChem CID 158726873) has the molecular formula C63H68BBr3Cl3F18N14NaO10 and a molecular weight of 1903.16 g/mol. Its IUPAC name is sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate.

Molecular Properties

• Compound Name: sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate
• PubChem CID: 158726873
• Molecular Formula: C63H68BBr3Cl3F18N14NaO10
• Molecular Weight: 1903.16 g/mol
• Exact Mass: 1898.16
• IUPAC Name: sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate
• SMILES: C.C.C.C.CC1(C)OB(c2cnc(OC3(C(F)(F)F)CCC3)c(F)c2)OC1(C)C.COC(F)(F)c1nnc2ccc(-c3cnc(OC4(C(F)(F)F)CCC4)c(F)c3)cn12.COC(F)(F)c1nnc2ccc(Br)cn12.C[O-].FC(F)(Cl)c1nnc2ccc(Br)cn12.NNc1ccc(Br)cn1.O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl.[Na+]
• InChI: InChI=1S/C18H14F6N4O2.C16H20BF4NO3.C8H6BrF2N3O.C7H3BrClF2N3.C5H6BrN3.C4Cl2F4O3.CH3O.4CH4.Na/c1-29-17(20,21)15-27-26-13-4-3-10(9-28(13)15)11-7-12(19)14(25-8-11)30-16(5-2-6-16)18(22,23)24;1-13(2)14(3,4)25-17(24-13)10-8-11(18)12(22-9-10)23-15(6-5-7-15)16(19,20)21;1-15-8(10,11)7-13-12-6-3-2-5(9)4-14(6)7;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;6-4-1-2-5(9-7)8-3-4;5-3(7,8)1(11)13-2(12)4(6,9)10;1-2;;;;;/h3-4,7-9H,2,5-6H2,1H3;8-9H,5-7H2,1-4H3;2-4H,1H3;1-3H;1-3H,7H2,(H,8,9);;1H3;4*1H4;/q;;;;;;-1;;;;;+1
• InChIKey: IKPNXUMDZHVVOA-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 289.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.16
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate?

The IUPAC name of sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate (CID 158726873) is sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate.

What is the SMILES notation for sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate?

The canonical SMILES for sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate is C.C.C.C.CC1(C)OB(c2cnc(OC3(C(F)(F)F)CCC3)c(F)c2)OC1(C)C.COC(F)(F)c1nnc2ccc(-c3cnc(OC4(C(F)(F)F)CCC4)c(F)c3)cn12.COC(F)(F)c1nnc2ccc(Br)cn12.C[O-].FC(F)(Cl)c1nnc2ccc(Br)cn12.NNc1ccc(Br)cn1.O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl.[Na+].

What is the InChIKey of sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate?

The InChIKey is IKPNXUMDZHVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O2.C16H20BF4NO3.C8H6BrF2N3O.C7H3BrClF2N3.C5H6BrN3.C4Cl2F4O3.CH3O.4CH4.Na/c1-29-17(20,21)15-27-26-13-4-3-10(9-28(13)15)11-7-12(19)14(25-8-11)30-16(5-2-6-16)18(22,23)24;1-13(2)14(3,4)25-17(24-13)10-8-11(18)12(22-9-10)23-15(6-5-7-15)16(19,20)21;1-15-8(10,11)7-13-12-6-3-2-5(9)4-14(6)7;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;6-4-1-2-5(9-7)8-3-4;5-3(7,8)1(11)13-2(12)4(6,9)10;1-2;;;;;/h3-4,7-9H,2,5-6H2,1H3;8-9H,5-7H2,1-4H3;2-4H,1H3;1-3H;1-3H,7H2,(H,8,9);;1H3;4*1H4;/q;;;;;;-1;;;;;+1.

What are the key properties of sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate?

sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate has a molecular weight of 1903.16 g/mol, XLogP of 14.22, 14 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-bromo-3-[chloro(difluoro)methyl]-[1,2,4]triazolo[4,3-a]pyridine;6-bromo-3-[difluoro(methoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine;(5-bromo-2-pyridinyl)hydrazine;(2-chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[1-(trifluoromethyl)cyclobutyl]oxy-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-[1-(trifluoromethyl)cyclobutyl]oxypyridine;methane;methanolate is sourced from PubChem (CID 158726873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).