2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine

C₈₈H₈₆F₉N₁₅O — CID 163638198

About 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine (PubChem CID 163638198) has the molecular formula C₈₈H₈₆F₉N₁₅O and a molecular weight of 1540.74 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine
• PubChem CID: 163638198
• Molecular Formula: C₈₈H₈₆F₉N₁₅O
• Molecular Weight: 1540.74 g/mol
• Exact Mass: 1539.70
• IUPAC Name: 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine
• SMILES: C=C(Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1ccc(C)c(C#Cc2cncn2C)c1.C=C(Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1cccc(CCc2cnc3cccnn23)c1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H32F3N5.C29H23F3N6O.C29H31F3N4/c1-22(25-6-3-5-23(18-25)9-11-27-20-34-29-7-4-12-35-38(27)29)17-24-8-10-26(28(19-24)30(31,32)33)21-37-15-13-36(2)14-16-37;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;1-21-5-7-25(17-24(21)9-10-27-18-33-20-35(27)4)22(2)15-23-6-8-26(28(16-23)29(30,31)32)19-36-13-11-34(3)12-14-36/h3-8,10,12,18-20H,1,9,11,13-17,21H2,2H3;3-11,13-17H,12H2,1-2H3,(H,34,36,37);5-8,16-18,20H,2,11-15,19H2,1,3-4H3
• InChIKey: IBZSGNHMRKTJFQ-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 146.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.74
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine?

The IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine (CID 163638198) is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine.

What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine?

The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine is C=C(Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1ccc(C)c(C#Cc2cncn2C)c1.C=C(Cc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1)c1cccc(CCc2cnc3cccnn23)c1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine?

The InChIKey is IBZSGNHMRKTJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5.C29H23F3N6O.C29H31F3N4/c1-22(25-6-3-5-23(18-25)9-11-27-20-34-29-7-4-12-35-38(27)29)17-24-8-10-26(28(19-24)30(31,32)33)21-37-15-13-36(2)14-16-37;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;1-21-5-7-25(17-24(21)9-10-27-18-33-20-35(27)4)22(2)15-23-6-8-26(28(16-23)29(30,31)32)19-36-13-11-34(3)12-14-36/h3-8,10,12,18-20H,1,9,11,13-17,21H2,2H3;3-11,13-17H,12H2,1-2H3,(H,34,36,37);5-8,16-18,20H,2,11-15,19H2,1,3-4H3.

What are the key properties of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine?

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine has a molecular weight of 1540.74 g/mol, XLogP of 17.22, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;1-methyl-4-[[4-[2-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]prop-2-enyl]-2-(trifluoromethyl)phenyl]methyl]piperazine;3-[2-[3-[3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]prop-1-en-2-yl]phenyl]ethyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 163638198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163638198 — identifiers, structure, computed properties (public domain)

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