benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate

C31H33F2N3O4 — CID 147366201

About benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate

benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate (PubChem CID 147366201) has the molecular formula C31H33F2N3O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate
• PubChem CID: 147366201
• Molecular Formula: C31H33F2N3O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate
• SMILES: [2H]C([2H])([2H])CC(C)(CCC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)nc(C)cn12)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H33F2N3O4/c1-5-31(4,16-27(38)39-18-22-10-7-6-8-11-22)15-14-26(37)28-21(3)35-29-30(34-20(2)17-36(28)29)40-19-23-24(32)12-9-13-25(23)33/h6-13,17H,5,14-16,18-19H2,1-4H3/i1D3
• InChIKey: DIFIREWUXXXRJF-FIBGUPNXSA-N
• XLogP: 6.72
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate?

The IUPAC name of benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate (CID 147366201) is benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate.

What is the SMILES notation for benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate?

The canonical SMILES for benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate is [2H]C([2H])([2H])CC(C)(CCC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)nc(C)cn12)CC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate?

The InChIKey is DIFIREWUXXXRJF-FIBGUPNXSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-5-31(4,16-27(38)39-18-22-10-7-6-8-11-22)15-14-26(37)28-21(3)35-29-30(34-20(2)17-36(28)29)40-19-23-24(32)12-9-13-25(23)33/h6-13,17H,5,14-16,18-19H2,1-4H3/i1D3.

What are the key properties of benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate?

benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate has a molecular weight of 552.64 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyrazin-3-yl]-3-methyl-6-oxo-3-(2,2,2-trideuterioethyl)hexanoate is sourced from PubChem (CID 147366201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).