2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C100H78ClF4N17O4 — CID 158598684

About 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158598684) has the molecular formula C100H78ClF4N17O4 and a molecular weight of 1693.28 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158598684
• Molecular Formula: C100H78ClF4N17O4
• Molecular Weight: 1693.28 g/mol
• Exact Mass: 1691.60
• IUPAC Name: 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: CN1CCN(Cc2ccc(CC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2Cl)CC1.Cc1cc(C#Cc2cnc3cccnn23)cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1.Cc1ccc(F)c(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c1.Cc1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C27H25ClN6O.C25H19N5O.C24H16F3N3O.C24H18FN3O/c1-32-9-11-33(12-10-32)19-22-6-4-20(14-25(22)28)15-26(35)23-13-21(16-29-17-23)5-7-24-18-30-27-3-2-8-31-34(24)27;1-17-5-9-21(28-25(31)20-7-6-18-11-13-29(2)23(18)15-20)14-19(17)8-10-22-16-26-24-4-3-12-27-30(22)24;1-16-10-18(7-8-21-15-28-23-6-3-9-29-30(21)23)12-19(11-16)22(31)14-17-4-2-5-20(13-17)24(25,26)27;1-16-5-10-22(25)20(12-16)14-23(29)19-7-6-17(2)18(13-19)8-9-21-15-26-24-4-3-11-27-28(21)24/h2-4,6,8,13-14,16-18H,9-12,15,19H2,1H3;3-7,9,11-16H,1-2H3,(H,28,31);2-6,9-13,15H,14H2,1H3;3-7,10-13,15H,14H2,1-2H3
• InChIKey: HVIWBLAOWMMYJL-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 225.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.28
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 158598684) is 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is CN1CCN(Cc2ccc(CC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2Cl)CC1.Cc1cc(C#Cc2cnc3cccnn23)cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1.Cc1ccc(F)c(CC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c1.Cc1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is HVIWBLAOWMMYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O.C25H19N5O.C24H16F3N3O.C24H18FN3O/c1-32-9-11-33(12-10-32)19-22-6-4-20(14-25(22)28)15-26(35)23-13-21(16-29-17-23)5-7-24-18-30-27-3-2-8-31-34(24)27;1-17-5-9-21(28-25(31)20-7-6-18-11-13-29(2)23(18)15-20)14-19(17)8-10-22-16-26-24-4-3-12-27-30(22)24;1-16-10-18(7-8-21-15-28-23-6-3-9-29-30(21)23)12-19(11-16)22(31)14-17-4-2-5-20(13-17)24(25,26)27;1-16-5-10-22(25)20(12-16)14-23(29)19-7-6-17(2)18(13-19)8-9-21-15-26-24-4-3-11-27-28(21)24/h2-4,6,8,13-14,16-18H,9-12,15,19H2,1H3;3-7,9,11-16H,1-2H3,(H,28,31);2-6,9-13,15H,14H2,1H3;3-7,10-13,15H,14H2,1-2H3.

What are the key properties of 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1693.28 g/mol, XLogP of 16.72, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]ethanone;2-(2-fluoro-5-methylphenyl)-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone;N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-1-methylindole-6-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158598684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).