N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone

C80H65ClF5N15O4S — CID 163897653

About N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone

N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone (PubChem CID 163897653) has the molecular formula C80H65ClF5N15O4S and a molecular weight of 1463.01 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone
• PubChem CID: 163897653
• Molecular Formula: C80H65ClF5N15O4S
• Molecular Weight: 1463.01 g/mol
• Exact Mass: 1461.47
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone
• SMILES: CC(F)(F)c1cc(CC(=O)c2cccc(C#Cc3cnc4cccnn34)c2)cc(-n2ccnc2)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1.O=C(Cc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1
• InChI: InChI=1S/C29H20F3N5O.C27H19F2N5O.C24H26ClN5O2S/c30-29(31,32)23-12-20(13-25(15-23)36-17-26(34-18-36)21-7-8-21)14-27(38)22-4-1-3-19(11-22)6-9-24-16-33-28-5-2-10-35-37(24)28;1-27(28,29)22-13-20(14-24(16-22)33-11-10-30-18-33)15-25(35)21-5-2-4-19(12-21)7-8-23-17-31-26-6-3-9-32-34(23)26;1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h1-5,10-13,15-18,21H,7-8,14H2;2-6,9-14,16-18H,15H2,1H3;3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)
• InChIKey: QHBHWEUWGHPFNH-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 207.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.01
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	2
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 N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone (CID 163897653) is N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone is CC(F)(F)c1cc(CC(=O)c2cccc(C#Cc3cnc4cccnn34)c2)cc(-n2ccnc2)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1.O=C(Cc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone?

The InChIKey is QHBHWEUWGHPFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N5O.C27H19F2N5O.C24H26ClN5O2S/c30-29(31,32)23-12-20(13-25(15-23)36-17-26(34-18-36)21-7-8-21)14-27(38)22-4-1-3-19(11-22)6-9-24-16-33-28-5-2-10-35-37(24)28;1-27(28,29)22-13-20(14-24(16-22)33-11-10-30-18-33)15-25(35)21-5-2-4-19(12-21)7-8-23-17-31-26-6-3-9-32-34(23)26;1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h1-5,10-13,15-18,21H,7-8,14H2;2-6,9-14,16-18H,15H2,1H3;3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone?

N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone has a molecular weight of 1463.01 g/mol, XLogP of 14.85, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide;2-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone;2-[3-(1,1-difluoroethyl)-5-imidazol-1-ylphenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)phenyl]ethanone is sourced from PubChem (CID 163897653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).