1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine

C108H76F12N18O3 — CID 159500342

About 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine

1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (PubChem CID 159500342) has the molecular formula C108H76F12N18O3 and a molecular weight of 1901.89 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
• PubChem CID: 159500342
• Molecular Formula: C108H76F12N18O3
• Molecular Weight: 1901.89 g/mol
• Exact Mass: 1900.62
• IUPAC Name: 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine
• SMILES: Cc1ccc(C(=O)Cc2cc(-c3cncnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C2=Nc3cc(C(F)(F)F)ccc3C2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H27F3N6O.C28H18F3N5O.C24H15F3N4.C24H16F3N3O/c1-22-6-7-25(16-24(22)8-9-28-18-36-31-5-4-10-38-41(28)31)30(42)15-23-13-26(32(33,34)35)17-29(14-23)40-20-27(37-21-40)19-39-11-2-3-12-39;1-18-4-5-21(12-20(18)6-7-25-16-34-27-3-2-8-35-36(25)27)26(37)11-19-9-22(23-14-32-17-33-15-23)13-24(10-19)28(29,30)31;1-15-4-5-17(21-12-18-6-8-19(24(25,26)27)13-22(18)30-21)11-16(15)7-9-20-14-28-23-3-2-10-29-31(20)23;1-16-4-7-19(22(31)13-17-5-9-20(10-6-17)24(25,26)27)14-18(16)8-11-21-15-28-23-3-2-12-29-30(21)23/h4-7,10,13-14,16-18,20-21H,2-3,11-12,15,19H2,1H3;2-5,8-10,12-17H,11H2,1H3;2-6,8,10-11,13-14H,12H2,1H3;2-7,9-10,12,14-15H,13H2,1H3
• InChIKey: LZHOFKVGEJXGPU-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 231.17 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.89
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?

The IUPAC name of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine (CID 159500342) is 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine.

What is the SMILES notation for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?

The canonical SMILES for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is Cc1ccc(C(=O)Cc2cc(-c3cncnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C2=Nc3cc(C(F)(F)F)ccc3C2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?

The InChIKey is LZHOFKVGEJXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O.C28H18F3N5O.C24H15F3N4.C24H16F3N3O/c1-22-6-7-25(16-24(22)8-9-28-18-36-31-5-4-10-38-41(28)31)30(42)15-23-13-26(32(33,34)35)17-29(14-23)40-20-27(37-21-40)19-39-11-2-3-12-39;1-18-4-5-21(12-20(18)6-7-25-16-34-27-3-2-8-35-36(25)27)26(37)11-19-9-22(23-14-32-17-33-15-23)13-24(10-19)28(29,30)31;1-15-4-5-17(21-12-18-6-8-19(24(25,26)27)13-22(18)30-21)11-16(15)7-9-20-14-28-23-3-2-10-29-31(20)23;1-16-4-7-19(22(31)13-17-5-9-20(10-6-17)24(25,26)27)14-18(16)8-11-21-15-28-23-3-2-12-29-30(21)23/h4-7,10,13-14,16-18,20-21H,2-3,11-12,15,19H2,1H3;2-5,8-10,12-17H,11H2,1H3;2-6,8,10-11,13-14H,12H2,1H3;2-7,9-10,12,14-15H,13H2,1H3.

What are the key properties of 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine?

1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine has a molecular weight of 1901.89 g/mol, XLogP of 21.02, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-pyrimidin-5-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-(trifluoromethyl)phenyl]ethanone;3-[2-[2-methyl-5-[6-(trifluoromethyl)-3H-indol-2-yl]phenyl]ethynyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 159500342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).