[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate

C55H47FN6O5S — CID 135368411

IUPAC[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2cc(C)c(C)o2)nc2c(Cc3ccccc3)nc(-c3ccccc3F)cn12.CC(=O)Oc1c(Cc2sccc2C)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C28H24FN3O3.C27H23N3O2S/c1-17-13-21(34-18(17)2)15-25-28(35-19(3)33)32-16-26(22-11-7-8-12-23(22)29)30-24(27(32)31-25)14-20-9-5-4-6-10-20;1-18-13-14-33-25(18)16-23-27(32-19(2)31)30-17-24(21-11-7-4-8-12-21)28-22(26(30)29-23)15-20-9-5-3-6-10-20/h4-13,16H,14-15H2,1-3H3;3-14,17H,15-16H2,1-2H3
InChIKeyNVTZQUGGDHIFMZ-UHFFFAOYSA-N
MW923.08 g/mol
LogP11.73
Rot. Bonds12

About [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate

[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate (PubChem CID 135368411) has the molecular formula C55H47FN6O5S and a molecular weight of 923.08 g/mol. Its IUPAC name is [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate.

Molecular Properties

Compound Name[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
PubChem CID135368411
Molecular FormulaC55H47FN6O5S
Molecular Weight923.08 g/mol
Exact Mass922.33
IUPAC Name[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2cc(C)c(C)o2)nc2c(Cc3ccccc3)nc(-c3ccccc3F)cn12.CC(=O)Oc1c(Cc2sccc2C)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C28H24FN3O3.C27H23N3O2S/c1-17-13-21(34-18(17)2)15-25-28(35-19(3)33)32-16-26(22-11-7-8-12-23(22)29)30-24(27(32)31-25)14-20-9-5-4-6-10-20;1-18-13-14-33-25(18)16-23-27(32-19(2)31)30-17-24(21-11-7-4-8-12-21)28-22(26(30)29-23)15-20-9-5-3-6-10-20/h4-13,16H,14-15H2,1-3H3;3-14,17H,15-16H2,1-2H3
InChIKeyNVTZQUGGDHIFMZ-UHFFFAOYSA-N
XLogP11.73
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.08
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The IUPAC name of [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate (CID 135368411) is [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate.
What is the SMILES notation for [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The canonical SMILES for [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate is CC(=O)Oc1c(Cc2cc(C)c(C)o2)nc2c(Cc3ccccc3)nc(-c3ccccc3F)cn12.CC(=O)Oc1c(Cc2sccc2C)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12.
What is the InChIKey of [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
The InChIKey is NVTZQUGGDHIFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3.C27H23N3O2S/c1-17-13-21(34-18(17)2)15-25-28(35-19(3)33)32-16-26(22-11-7-8-12-23(22)29)30-24(27(32)31-25)14-20-9-5-4-6-10-20;1-18-13-14-33-25(18)16-23-27(32-19(2)31)30-17-24(21-11-7-4-8-12-21)28-22(26(30)29-23)15-20-9-5-3-6-10-20/h4-13,16H,14-15H2,1-3H3;3-14,17H,15-16H2,1-2H3.
What are the key properties of [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate?
[8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate has a molecular weight of 923.08 g/mol, XLogP of 11.73, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-[(4,5-dimethylfuran-2-yl)methyl]-6-(2-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-2-[(3-methylthiophen-2-yl)methyl]-6-phenylimidazo[1,2-a]pyrazin-3-yl] acetate is sourced from PubChem (CID 135368411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).