4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride

C₁₄₃H₁₃₄BrCl₅F₁₅N₁₇O₁₀S — CID 158925424

About 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride

4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride (PubChem CID 158925424) has the molecular formula C₁₄₃H₁₃₄BrCl₅F₁₅N₁₇O₁₀S and a molecular weight of 2824.96 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride.

Molecular Properties

• Compound Name: 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride
• PubChem CID: 158925424
• Molecular Formula: C₁₄₃H₁₃₄BrCl₅F₁₅N₁₇O₁₀S
• Molecular Weight: 2824.96 g/mol
• Exact Mass: 2819.76
• IUPAC Name: 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride
• SMILES: Brc1cnc2cccnn12.C#Cc1cc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cl)ccc1C.C#Cc1cc(C(=O)O)ccc1C.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=S(Cl)Cl
• InChI: InChI=1S/2C30H28F3N5O.C24H25F3N2O.C19H13F3O2.C10H7ClO.C10H8O2.C8H6F3NO.C6H4BrN3.C6H13N.Cl2OS.2ClH/c2*1-21-5-7-24(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;1-4-19-15-20(7-5-17(19)2)23(30)14-18-6-8-21(22(13-18)24(25,26)27)16-29-11-9-28(3)10-12-29;1-3-14-10-15(6-4-12(14)2)18(24)9-13-5-7-16(11-23)17(8-13)19(20,21)22;2*1-3-8-6-9(10(11)12)5-4-7(8)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13;7-5-4-8-6-2-1-3-9-10(5)6;1-7-5-3-2-4-6-7;1-4(2)3;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1,5-8,13,15H,9-12,14,16H2,2-3H3;1,4-8,10-11H,9H2,2H3;1,4-6H,2H3;1,4-6H,2H3,(H,11,12);1-4H,12H2;1-4H;2-6H2,1H3;;2*1H
• InChIKey: UENHQGNLPDFSJN-UHFFFAOYSA-N
• XLogP: 28.27
• TPSA: 313.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2824.96
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride?

The IUPAC name of 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride (CID 158925424) is 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride.

What is the SMILES notation for 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride?

The canonical SMILES for 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride is Brc1cnc2cccnn12.C#Cc1cc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cl)ccc1C.C#Cc1cc(C(=O)O)ccc1C.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.O=S(Cl)Cl.

What is the InChIKey of 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride?

The InChIKey is UENHQGNLPDFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F3N5O.C24H25F3N2O.C19H13F3O2.C10H7ClO.C10H8O2.C8H6F3NO.C6H4BrN3.C6H13N.Cl2OS.2ClH/c2*1-21-5-7-24(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;1-4-19-15-20(7-5-17(19)2)23(30)14-18-6-8-21(22(13-18)24(25,26)27)16-29-11-9-28(3)10-12-29;1-3-14-10-15(6-4-12(14)2)18(24)9-13-5-7-16(11-23)17(8-13)19(20,21)22;2*1-3-8-6-9(10(11)12)5-4-7(8)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13;7-5-4-8-6-2-1-3-9-10(5)6;1-7-5-3-2-4-6-7;1-4(2)3;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1,5-8,13,15H,9-12,14,16H2,2-3H3;1,4-8,10-11H,9H2,2H3;1,4-6H,2H3;1,4-6H,2H3,(H,11,12);1-4H,12H2;1-4H;2-6H2,1H3;;2*1H.

What are the key properties of 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride?

4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride has a molecular weight of 2824.96 g/mol, XLogP of 28.27, 22 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(trifluoromethyl)benzaldehyde;3-bromoimidazo[1,2-b]pyridazine;3-ethynyl-4-methylbenzoic acid;3-ethynyl-4-methylbenzoyl chloride;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;4-[2-(3-ethynyl-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)benzaldehyde;bis(1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone);1-methylpiperidine;thionyl dichloride;dihydrochloride is sourced from PubChem (CID 158925424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158925424 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.