3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid

C42H28F3N9O3 — CID 142696096

About 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid (PubChem CID 142696096) has the molecular formula C42H28F3N9O3 and a molecular weight of 763.74 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid
• PubChem CID: 142696096
• Molecular Formula: C42H28F3N9O3
• Molecular Weight: 763.74 g/mol
• Exact Mass: 763.23
• IUPAC Name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cnccn12
• InChI: InChI=1S/C26H17F3N6O.C16H11N3O2/c1-17-2-3-19(10-18(17)4-5-22-14-32-24-15-30-7-9-35(22)24)25(36)33-21-11-20(26(27,28)29)12-23(13-21)34-8-6-31-16-34;1-11-2-3-13(16(20)21)8-12(11)4-5-14-9-18-15-10-17-6-7-19(14)15/h2-3,6-16H,1H3,(H,33,36);2-3,6-10H,1H3,(H,20,21)
• InChIKey: JRCVFVTZDGNKKC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 144.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.74
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid?

The IUPAC name of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid (CID 142696096) is 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid.

What is the SMILES notation for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid?

The canonical SMILES for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cnccn12.

What is the InChIKey of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid?

The InChIKey is JRCVFVTZDGNKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O.C16H11N3O2/c1-17-2-3-19(10-18(17)4-5-22-14-32-24-15-30-7-9-35(22)24)25(36)33-21-11-20(26(27,28)29)12-23(13-21)34-8-6-31-16-34;1-11-2-3-13(16(20)21)8-12(11)4-5-14-9-18-15-10-17-6-7-19(14)15/h2-3,6-16H,1H3,(H,33,36);2-3,6-10H,1H3,(H,20,21).

What are the key properties of 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid?

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid has a molecular weight of 763.74 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzoic acid is sourced from PubChem (CID 142696096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).