6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane

C38H38BBrF14N8O4 — CID 157049576

About 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane

6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane (PubChem CID 157049576) has the molecular formula C38H38BBrF14N8O4 and a molecular weight of 1027.46 g/mol. Its IUPAC name is 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane.

Molecular Properties

• Compound Name: 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane
• PubChem CID: 157049576
• Molecular Formula: C38H38BBrF14N8O4
• Molecular Weight: 1027.46 g/mol
• Exact Mass: 1026.21
• IUPAC Name: 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane
• SMILES: C.C.C[C@@H](Oc1ncc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1F)C(F)(F)F.C[C@@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC(F)(F)c1nnc2ccc(Br)cn12
• InChI: InChI=1S/C15H9F7N4O.C14H18BF4NO3.C7H3BrF3N3.2CH4/c1-7(14(17,18)19)27-12-10(16)4-9(5-23-12)8-2-3-11-24-25-13(15(20,21)22)26(11)6-8;1-8(14(17,18)19)21-11-10(16)6-9(7-20-11)15-22-12(2,3)13(4,5)23-15;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;;/h2-7H,1H3;6-8H,1-5H3;1-3H;2*1H4/t7-;8-;;;/m11.../s1
• InChIKey: AAARSLOHEPMOBC-LOZGAJSESA-N
• XLogP: 10.91
• TPSA: 123.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.46
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane?

The IUPAC name of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane (CID 157049576) is 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane.

What is the SMILES notation for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane?

The canonical SMILES for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane is C.C.C[C@@H](Oc1ncc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1F)C(F)(F)F.C[C@@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.FC(F)(F)c1nnc2ccc(Br)cn12.

What is the InChIKey of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane?

The InChIKey is AAARSLOHEPMOBC-LOZGAJSESA-N. The full InChI is InChI=1S/C15H9F7N4O.C14H18BF4NO3.C7H3BrF3N3.2CH4/c1-7(14(17,18)19)27-12-10(16)4-9(5-23-12)8-2-3-11-24-25-13(15(20,21)22)26(11)6-8;1-8(14(17,18)19)21-11-10(16)6-9(7-20-11)15-22-12(2,3)13(4,5)23-15;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4;;/h2-7H,1H3;6-8H,1-5H3;1-3H;2*1H4/t7-;8-;;;/m11.../s1.

What are the key properties of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane?

6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane has a molecular weight of 1027.46 g/mol, XLogP of 10.91, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane is sourced from PubChem (CID 157049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).