1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C117H99ClF9N29O4 — CID 161199304

About 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161199304) has the molecular formula C117H99ClF9N29O4 and a molecular weight of 2181.71 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 161199304
• Molecular Formula: C117H99ClF9N29O4
• Molecular Weight: 2181.71 g/mol
• Exact Mass: 2179.80
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cc(NC(=O)Nc2ccc(C)c(C#Cc3cnc4c(Nc5cnn(C)c5)ccnn34)c2)ccc1Cl.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12
• InChI: InChI=1S/C34H33F3N8O.C28H22F3N7O.C28H21F3N6O.C27H23ClN8O/c1-23-4-6-26(32(46)17-24-5-7-27(30(16-24)34(35,36)37)21-44-14-12-42(2)13-15-44)18-25(23)8-9-29-20-38-33-31(10-11-39-45(29)33)41-28-19-40-43(3)22-28;1-17-5-8-21(36-27(39)20-6-4-18(2)24(13-20)28(29,30)31)12-19(17)7-9-23-15-32-26-25(10-11-33-38(23)26)35-22-14-34-37(3)16-22;1-18-6-7-21(26(38)13-19-4-3-5-22(12-19)28(29,30)31)14-20(18)8-9-24-16-32-27-25(10-11-33-37(24)27)35-23-15-34-36(2)17-23;1-17-4-6-21(34-27(37)33-20-7-9-24(28)18(2)12-20)13-19(17)5-8-23-15-29-26-25(10-11-30-36(23)26)32-22-14-31-35(3)16-22/h4-7,10-11,16,18-20,22,41H,12-15,17,21H2,1-3H3;4-6,8,10-16,35H,1-3H3,(H,36,39);3-7,10-12,14-17,35H,13H2,1-2H3;4,6-7,9-16,32H,1-3H3,(H2,33,34,37)
• InChIKey: UUTQAFYHHNHXMH-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 351.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.71
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 161199304) is 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1cc(NC(=O)Nc2ccc(C)c(C#Cc3cnc4c(Nc5cnn(C)c5)ccnn34)c2)ccc1Cl.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)ccnn12.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is UUTQAFYHHNHXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O.C28H22F3N7O.C28H21F3N6O.C27H23ClN8O/c1-23-4-6-26(32(46)17-24-5-7-27(30(16-24)34(35,36)37)21-44-14-12-42(2)13-15-44)18-25(23)8-9-29-20-38-33-31(10-11-39-45(29)33)41-28-19-40-43(3)22-28;1-17-5-8-21(36-27(39)20-6-4-18(2)24(13-20)28(29,30)31)12-19(17)7-9-23-15-32-26-25(10-11-33-38(23)26)35-22-14-34-37(3)16-22;1-18-6-7-21(26(38)13-19-4-3-5-22(12-19)28(29,30)31)14-20(18)8-9-24-16-32-27-25(10-11-33-37(24)27)35-23-15-34-36(2)17-23;1-17-4-6-21(34-27(37)33-20-7-9-24(28)18(2)12-20)13-19(17)5-8-23-15-29-26-25(10-11-30-36(23)26)32-22-14-31-35(3)16-22/h4-7,10-11,16,18-20,22,41H,12-15,17,21H2,1-3H3;4-6,8,10-16,35H,1-3H3,(H,36,39);3-7,10-12,14-17,35H,13H2,1-2H3;4,6-7,9-16,32H,1-3H3,(H2,33,34,37).

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?

1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2181.71 g/mol, XLogP of 21.48, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]urea;4-methyl-N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)benzamide;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161199304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).