2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium

C28H32F3N6O3+ — CID 162384779

About 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium

2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium (PubChem CID 162384779) has the molecular formula C28H32F3N6O3+ and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium
• PubChem CID: 162384779
• Molecular Formula: C28H32F3N6O3+
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium
• SMILES: COc1ccc(-c2cnc3c(Nc4cc(C)c(C(=O)NCCOCC[N+](C)(C)C)c(F)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C28H31F3N6O3/c1-17-14-18(15-20(29)23(17)28(38)33-9-12-40-13-11-37(2,3)4)35-26-27-34-16-21(36(27)10-8-32-26)19-6-7-22(39-5)25(31)24(19)30/h6-8,10,14-16H,9,11-13H2,1-5H3,(H-,32,33,35,38)/p+1
• InChIKey: GRFMITWOXDZNJS-UHFFFAOYSA-O
• XLogP: 4.33
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium (CID 162384779) is 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium is COc1ccc(-c2cnc3c(Nc4cc(C)c(C(=O)NCCOCC[N+](C)(C)C)c(F)c4)nccn23)c(F)c1F.

What is the InChIKey of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium?

The InChIKey is GRFMITWOXDZNJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31F3N6O3/c1-17-14-18(15-20(29)23(17)28(38)33-9-12-40-13-11-37(2,3)4)35-26-27-34-16-21(36(27)10-8-32-26)19-6-7-22(39-5)25(31)24(19)30/h6-8,10,14-16H,9,11-13H2,1-5H3,(H-,32,33,35,38)/p+1.

What are the key properties of 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium?

2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium has a molecular weight of 557.60 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]amino]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 162384779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).