ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane

C65H67BrF6N14O7 — CID 158666523

About ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane

ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane (PubChem CID 158666523) has the molecular formula C65H67BrF6N14O7 and a molecular weight of 1350.23 g/mol. Its IUPAC name is ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane.

Molecular Properties

• Compound Name: ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane
• PubChem CID: 158666523
• Molecular Formula: C65H67BrF6N14O7
• Molecular Weight: 1350.23 g/mol
• Exact Mass: 1348.44
• IUPAC Name: ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane
• SMILES: C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CC1CCCO1.CCOC(=O)c1cnn2c(Br)nnc2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)cnn12
• InChI: InChI=1S/C29H26F3N7O3.C23H24F3N3O.C8H7BrN4O2.C5H10O/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38;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;1-2-15-7(14)5-3-6-11-12-8(9)13(6)10-4-5;1-5-3-2-4-6-5/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);3-4H,2H2,1H3;5H,2-4H2,1H3
• InChIKey: IDKQWKJUOGFQCC-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 230.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.23
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane?

The IUPAC name of ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane (CID 158666523) is ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane.

What is the SMILES notation for ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane?

The canonical SMILES for ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane is C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.CC1CCCO1.CCOC(=O)c1cnn2c(Br)nnc2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(=O)O)cnn12.

What is the InChIKey of ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane?

The InChIKey is IDKQWKJUOGFQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3.C23H24F3N3O.C8H7BrN4O2.C5H10O/c1-18-3-4-20(13-19(18)6-8-25-35-36-26-14-22(28(41)42)16-33-39(25)26)27(40)34-23-7-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38;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;1-2-15-7(14)5-3-6-11-12-8(9)13(6)10-4-5;1-5-3-2-4-6-5/h3-5,7,13-16H,9-12,17H2,1-2H3,(H,34,40)(H,41,42);1,5-8,13-14H,9-12,15H2,2-3H3,(H,27,30);3-4H,2H2,1H3;5H,2-4H2,1H3.

What are the key properties of ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane?

ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane has a molecular weight of 1350.23 g/mol, XLogP of 9.79, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-bromo-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylate;3-ethynyl-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;2-methyloxolane is sourced from PubChem (CID 158666523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).