3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C86H65F9N20O5 — CID 159400103

About 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 159400103) has the molecular formula C86H65F9N20O5 and a molecular weight of 1629.58 g/mol. Its IUPAC name is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 159400103
• Molecular Formula: C86H65F9N20O5
• Molecular Weight: 1629.58 g/mol
• Exact Mass: 1628.53
• IUPAC Name: 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5CN(C)C)cc(C(F)(F)F)c4)ccc3C)cnc12.CNC(=O)c1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H28F3N7O2.C28H20F3N7O2.C26H17F3N6O/c1-20-7-8-23(14-22(20)9-10-26-18-37-30-28(38-21(2)43)6-5-12-42(26)30)31(44)39-25-15-24(32(33,34)35)16-27(17-25)41-13-11-36-29(41)19-40(3)4;1-17-3-5-21(10-18(17)4-6-22-13-34-25-14-33-7-8-38(22)25)36-26(39)19-9-20(28(29,30)31)12-23(11-19)37-15-24(35-16-37)27(40)32-2;1-17-4-5-19(11-18(17)6-7-22-15-31-24-3-2-8-32-35(22)24)25(36)33-21-12-20(26(27,28)29)13-23(14-21)34-10-9-30-16-34/h5-8,11-18H,19H2,1-4H3,(H,38,43)(H,39,44);3,5,7-16H,1-2H3,(H,32,40)(H,36,39);2-5,8-16H,1H3,(H,33,36)
• InChIKey: LNFPNCYSBRZJEW-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 279.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.58
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	5
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 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 159400103) is 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5CN(C)C)cc(C(F)(F)F)c4)ccc3C)cnc12.CNC(=O)c1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is LNFPNCYSBRZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2.C28H20F3N7O2.C26H17F3N6O/c1-20-7-8-23(14-22(20)9-10-26-18-37-30-28(38-21(2)43)6-5-12-42(26)30)31(44)39-25-15-24(32(33,34)35)16-27(17-25)41-13-11-36-29(41)19-40(3)4;1-17-3-5-21(10-18(17)4-6-22-13-34-25-14-33-7-8-38(22)25)36-26(39)19-9-20(28(29,30)31)12-23(11-19)37-15-24(35-16-37)27(40)32-2;1-17-4-5-19(11-18(17)6-7-22-15-31-24-3-2-8-32-35(22)24)25(36)33-21-12-20(26(27,28)29)13-23(14-21)34-10-9-30-16-34/h5-8,11-18H,19H2,1-4H3,(H,38,43)(H,39,44);3,5,7-16H,1-2H3,(H,32,40)(H,36,39);2-5,8-16H,1H3,(H,33,36).

What are the key properties of 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1629.58 g/mol, XLogP of 14.67, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(8-acetamidoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;1-[3-[[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 159400103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).