2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium

C30H32ClF2N8O2+ — CID 162384792

About 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium

2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium (PubChem CID 162384792) has the molecular formula C30H32ClF2N8O2+ and a molecular weight of 610.09 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium
• PubChem CID: 162384792
• Molecular Formula: C30H32ClF2N8O2+
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.23
• IUPAC Name: 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCN1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OCC#N)c(F)c5F)cnc34)cc2Cl)CC1
• InChI: InChI=1S/C30H31ClF2N8O2/c1-41(2,3)16-15-38-11-13-39(14-12-38)30(42)21-5-4-20(18-23(21)31)37-28-29-36-19-24(40(29)10-9-35-28)22-6-7-25(43-17-8-34)27(33)26(22)32/h4-7,9-10,18-19H,11-17H2,1-3H3/p+1
• InChIKey: VORFOVXJSWSEEB-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 98.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium?

The IUPAC name of 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium (CID 162384792) is 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium.

What is the SMILES notation for 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium?

The canonical SMILES for 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium is C[N+](C)(C)CCN1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OCC#N)c(F)c5F)cnc34)cc2Cl)CC1.

What is the InChIKey of 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium?

The InChIKey is VORFOVXJSWSEEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClF2N8O2/c1-41(2,3)16-15-38-11-13-39(14-12-38)30(42)21-5-4-20(18-23(21)31)37-28-29-36-19-24(40(29)10-9-35-28)22-6-7-25(43-17-8-34)27(33)26(22)32/h4-7,9-10,18-19H,11-17H2,1-3H3/p+1.

What are the key properties of 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium?

2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium has a molecular weight of 610.09 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium is sourced from PubChem (CID 162384792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).