3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane

C63H65BrF6N12O3 — CID 159542042

About 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane

3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane (PubChem CID 159542042) has the molecular formula C63H65BrF6N12O3 and a molecular weight of 1232.19 g/mol. Its IUPAC name is 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane.

Molecular Properties

• Compound Name: 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane
• PubChem CID: 159542042
• Molecular Formula: C63H65BrF6N12O3
• Molecular Weight: 1232.19 g/mol
• Exact Mass: 1230.44
• IUPAC Name: 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane
• SMILES: Brc1nnc2ccccn12.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#Cc1nnc2ccccn12
• InChI: InChI=1S/C29H27F3N6O.C23H24F3N3O.C6H4BrN3.C5H10O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37;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;7-6-9-8-5-3-1-2-4-10(5)6;1-5-3-2-4-6-5/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);1-4H;5H,2-4H2,1H3
• InChIKey: MEIKZCHWGLQWDG-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 140.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.19
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane?

The IUPAC name of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane (CID 159542042) is 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane.

What is the SMILES notation for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane?

The canonical SMILES for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane is Brc1nnc2ccccn12.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#Cc1nnc2ccccn12.

What is the InChIKey of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane?

The InChIKey is MEIKZCHWGLQWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O.C23H24F3N3O.C6H4BrN3.C5H10O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37;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;7-6-9-8-5-3-1-2-4-10(5)6;1-5-3-2-4-6-5/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);1-4H;5H,2-4H2,1H3.

What are the key properties of 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane?

3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane has a molecular weight of 1232.19 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-[1,2,4]triazolo[4,3-a]pyridine;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-a]pyridin-3-yl)ethynyl]benzamide;2-methyloxolane is sourced from PubChem (CID 159542042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).