3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane

C61H63BrF6N14O3 — CID 160854355

About 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane

3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane (PubChem CID 160854355) has the molecular formula C61H63BrF6N14O3 and a molecular weight of 1234.16 g/mol. Its IUPAC name is 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane.

Molecular Properties

• Compound Name: 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane
• PubChem CID: 160854355
• Molecular Formula: C61H63BrF6N14O3
• Molecular Weight: 1234.16 g/mol
• Exact Mass: 1232.43
• IUPAC Name: 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane
• SMILES: Brc1nnc2cccnn12.C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CC1CCCO1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccnn12
• InChI: InChI=1S/C28H26F3N7O.C23H24F3N3O.C5H3BrN4.C5H10O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37;1-4-17-13-18(6-5-16(17)2)22(30)27-20-8-7-19(21(14-20)23(24,25)26)15-29-11-9-28(3)10-12-29;6-5-9-8-4-2-1-3-7-10(4)5;1-5-3-2-4-6-5/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);1-3H;5H,2-4H2,1H3
• InChIKey: SJRFEWJHQBNDEJ-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 166.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.16
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane?

The IUPAC name of 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane (CID 160854355) is 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane.

What is the SMILES notation for 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane?

The canonical SMILES for 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane is Brc1nnc2cccnn12.C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CC1CCCO1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccnn12.

What is the InChIKey of 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane?

The InChIKey is SJRFEWJHQBNDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O.C23H24F3N3O.C5H3BrN4.C5H10O/c1-19-5-6-21(16-20(19)8-10-26-35-34-25-4-3-11-32-38(25)26)27(39)33-23-9-7-22(24(17-23)28(29,30)31)18-37-14-12-36(2)13-15-37;1-4-17-13-18(6-5-16(17)2)22(30)27-20-8-7-19(21(14-20)23(24,25)26)15-29-11-9-28(3)10-12-29;6-5-9-8-4-2-1-3-7-10(4)5;1-5-3-2-4-6-5/h3-7,9,11,16-17H,12-15,18H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);1-3H;5H,2-4H2,1H3.

What are the key properties of 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane?

3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane has a molecular weight of 1234.16 g/mol, XLogP of 9.92, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide;2-methyloxolane is sourced from PubChem (CID 160854355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).