2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate

C31H33ClF5N7O4 — CID 162384899

About 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate

2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate (PubChem CID 162384899) has the molecular formula C31H33ClF5N7O4 and a molecular weight of 698.09 g/mol. Its IUPAC name is 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate
• PubChem CID: 162384899
• Molecular Formula: C31H33ClF5N7O4
• Molecular Weight: 698.09 g/mol
• Exact Mass: 697.22
• IUPAC Name: 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N(C)CCN5CC[N+](C)(C)CC5)c(Cl)c4)nccn23)c(F)c1F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H32ClF2N7O2.C2HF3O2/c1-36(11-12-37-13-15-39(2,3)16-14-37)29(40)20-6-5-19(17-22(20)30)35-27-28-34-18-23(38(28)10-9-33-27)21-7-8-24(41-4)26(32)25(21)31;3-2(4,5)1(6)7/h5-10,17-18H,11-16H2,1-4H3;(H,6,7)
• InChIKey: DCCQPQSEIBSUNV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.09
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate?

The IUPAC name of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate (CID 162384899) is 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate?

The canonical SMILES for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N(C)CCN5CC[N+](C)(C)CC5)c(Cl)c4)nccn23)c(F)c1F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate?

The InChIKey is DCCQPQSEIBSUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N7O2.C2HF3O2/c1-36(11-12-37-13-15-39(2,3)16-14-37)29(40)20-6-5-19(17-22(20)30)35-27-28-34-18-23(38(28)10-9-33-27)21-7-8-24(41-4)26(32)25(21)31;3-2(4,5)1(6)7/h5-10,17-18H,11-16H2,1-4H3;(H,6,7).

What are the key properties of 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate?

2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate has a molecular weight of 698.09 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethyl]-N-methylbenzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 162384899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).