3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone

C60H57F6IN10O2 — CID 158074436

About 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone

3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 158074436) has the molecular formula C60H57F6IN10O2 and a molecular weight of 1191.08 g/mol. Its IUPAC name is 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158074436
• Molecular Formula: C60H57F6IN10O2
• Molecular Weight: 1191.08 g/mol
• Exact Mass: 1190.36
• IUPAC Name: 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2C(F)(F)F)cc1I
• InChI: InChI=1S/C30H28F3N5O.C22H24F3IN2O.C8H5N3/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-15-3-5-18(12-20(15)26)21(29)13-17-6-4-16(11-19(17)22(23,24)25)14-28-9-7-27(2)8-10-28;1-2-7-6-9-8-4-3-5-10-11(7)8/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,11-12H,7-10,13-14H2,1-2H3;1,3-6H
• InChIKey: FMEUKVUHFGZTNS-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 107.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.08
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone (CID 158074436) is 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone is C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2C(F)(F)F)cc1I.

What is the InChIKey of 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone?

The InChIKey is FMEUKVUHFGZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O.C22H24F3IN2O.C8H5N3/c1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-15-3-5-18(12-20(15)26)21(29)13-17-6-4-16(11-19(17)22(23,24)25)14-28-9-7-27(2)8-10-28;1-2-7-6-9-8-4-3-5-10-11(7)8/h3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-6,11-12H,7-10,13-14H2,1-2H3;1,3-6H.

What are the key properties of 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone?

3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1191.08 g/mol, XLogP of 10.13, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynylimidazo[1,2-b]pyridazine;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158074436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).