7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine

C36H36BCl3F12N10O4 — CID 158324017

About 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine

7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine (PubChem CID 158324017) has the molecular formula C36H36BCl3F12N10O4 and a molecular weight of 1017.90 g/mol. Its IUPAC name is 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine.

Molecular Properties

• Compound Name: 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
• PubChem CID: 158324017
• Molecular Formula: C36H36BCl3F12N10O4
• Molecular Weight: 1017.90 g/mol
• Exact Mass: 1016.19
• IUPAC Name: 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
• SMILES: C.C.C[C@H](Oc1ccc(-c2nn3c(C(F)(F)F)nnc3cc2Cl)cn1)C(F)(F)F.C[C@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cc(Cl)c(Cl)nn12
• InChI: InChI=1S/C14H19BF3NO3.C14H8ClF6N5O.C6HCl2F3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-6(13(16,17)18)27-10-3-2-7(5-22-10)11-8(15)4-9-23-24-12(14(19,20)21)26(9)25-11;7-2-1-3-12-13-5(6(9,10)11)15(3)14-4(2)8;;/h6-9H,1-5H3;2-6H,1H3;1H;2*1H4/t9-;6-;;;/m00.../s1
• InChIKey: GPENMVKVWGYXHQ-SXGVGUCVSA-N
• XLogP: 10.62
• TPSA: 148.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.90
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?

The IUPAC name of 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine (CID 158324017) is 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine.

What is the SMILES notation for 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?

The canonical SMILES for 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine is C.C.C[C@H](Oc1ccc(-c2nn3c(C(F)(F)F)nnc3cc2Cl)cn1)C(F)(F)F.C[C@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cc(Cl)c(Cl)nn12.

What is the InChIKey of 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?

The InChIKey is GPENMVKVWGYXHQ-SXGVGUCVSA-N. The full InChI is InChI=1S/C14H19BF3NO3.C14H8ClF6N5O.C6HCl2F3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-6(13(16,17)18)27-10-3-2-7(5-22-10)11-8(15)4-9-23-24-12(14(19,20)21)26(9)25-11;7-2-1-3-12-13-5(6(9,10)11)15(3)14-4(2)8;;/h6-9H,1-5H3;2-6H,1H3;1H;2*1H4/t9-;6-;;;/m00.../s1.

What are the key properties of 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?

7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine has a molecular weight of 1017.90 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-(trifluoromethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6,7-dichloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine is sourced from PubChem (CID 158324017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).