3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

C87H68F9N21O5 — CID 157366070

About 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (PubChem CID 157366070) has the molecular formula C87H68F9N21O5 and a molecular weight of 1658.62 g/mol. Its IUPAC name is 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
• PubChem CID: 157366070
• Molecular Formula: C87H68F9N21O5
• Molecular Weight: 1658.62 g/mol
• Exact Mass: 1657.56
• IUPAC Name: 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
• SMILES: CNC(=O)c1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cn4cnc5c(C)ccc(C)c54)c3)cc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(C)n12.Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12
• InChI: InChI=1S/C31H25F3N6O2.C29H24F3N9O2.C27H19F3N6O/c1-18-7-8-22(11-21(18)9-10-39-17-37-27-19(2)5-6-20(3)28(27)39)29(41)38-24-12-23(31(32,33)34)13-25(14-24)40-15-26(36-16-40)30(42)35-4;1-17-4-5-19(10-18(17)6-7-24-37-38-25-11-20(27(33)42)15-35-41(24)25)28(43)36-22-12-21(29(30,31)32)13-23(14-22)40-9-8-34-26(40)16-39(2)3;1-17-6-7-20(12-19(17)8-9-25-34-33-24-5-3-4-18(2)36(24)25)26(37)32-22-13-21(27(28,29)30)14-23(15-22)35-11-10-31-16-35/h5-8,11-17H,1-4H3,(H,35,42)(H,38,41);4-5,8-15H,16H2,1-3H3,(H2,33,42)(H,36,43);3-7,10-16H,1-2H3,(H,32,37)
• InChIKey: BJERNWZUYCCAAK-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 307.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.62
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The IUPAC name of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide (CID 157366070) is 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide.

What is the SMILES notation for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The canonical SMILES for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is CNC(=O)c1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cn4cnc5c(C)ccc(C)c54)c3)cc(C(F)(F)F)c2)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(C)n12.Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12.

What is the InChIKey of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

The InChIKey is BJERNWZUYCCAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2.C29H24F3N9O2.C27H19F3N6O/c1-18-7-8-22(11-21(18)9-10-39-17-37-27-19(2)5-6-20(3)28(27)39)29(41)38-24-12-23(31(32,33)34)13-25(14-24)40-15-26(36-16-40)30(42)35-4;1-17-4-5-19(10-18(17)6-7-24-37-38-25-11-20(27(33)42)15-35-41(24)25)28(43)36-22-12-21(29(30,31)32)13-23(14-22)40-9-8-34-26(40)16-39(2)3;1-17-6-7-20(12-19(17)8-9-25-34-33-24-5-3-4-18(2)36(24)25)26(37)32-22-13-21(27(28,29)30)14-23(15-22)35-11-10-31-16-35/h5-8,11-17H,1-4H3,(H,35,42)(H,38,41);4-5,8-15H,16H2,1-3H3,(H2,33,42)(H,36,43);3-7,10-16H,1-2H3,(H,32,37).

What are the key properties of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide?

3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide has a molecular weight of 1658.62 g/mol, XLogP of 14.29, 13 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide;1-[3-[[3-[2-(4,7-dimethylbenzimidazol-1-yl)ethynyl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]-N-methylimidazole-4-carboxamide;N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 157366070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).