N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

C60H50F6N12O2 — CID 88876163

About N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (PubChem CID 88876163) has the molecular formula C60H50F6N12O2 and a molecular weight of 1085.13 g/mol. Its IUPAC name is N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 88876163
• Molecular Formula: C60H50F6N12O2
• Molecular Weight: 1085.13 g/mol
• Exact Mass: 1084.41
• IUPAC Name: N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/2C30H25F3N6O/c2*1-20-7-8-22(14-21(20)9-10-25-18-35-27-6-4-5-12-38(25)27)29(40)36-24-15-23(30(31,32)33)16-26(17-24)39-13-11-34-28(39)19-37(2)3/h2*4-8,11-18H,19H2,1-3H3,(H,36,40)
• InChIKey: FRKBPDXYZHLJKR-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 134.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.13
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (CID 88876163) is N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is FRKBPDXYZHLJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H25F3N6O/c2*1-20-7-8-22(14-21(20)9-10-25-18-35-27-6-4-5-12-38(25)27)29(40)36-24-15-23(30(31,32)33)16-26(17-24)39-13-11-34-28(39)19-37(2)3/h2*4-8,11-18H,19H2,1-3H3,(H,36,40).

What are the key properties of N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 1085.13 g/mol, XLogP of 11.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 88876163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).