[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate

C32H20F5N3O3 — CID 118260741

IUPAC[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C32H20F5N3O3/c33-26-21(27(34)29(36)30(37)28(26)35)16-25(41)43-32-23(15-20-12-7-13-42-20)39-31-22(14-18-8-3-1-4-9-18)38-24(17-40(31)32)19-10-5-2-6-11-19/h1-13,17H,14-16H2
InChIKeyZBGGIZWJQKXAAZ-UHFFFAOYSA-N
MW589.52 g/mol
LogP7.01
Rot. Bonds8

About [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate

[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate (PubChem CID 118260741) has the molecular formula C32H20F5N3O3 and a molecular weight of 589.52 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate.

Molecular Properties

Compound Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate
PubChem CID118260741
Molecular FormulaC32H20F5N3O3
Molecular Weight589.52 g/mol
Exact Mass589.14
IUPAC Name[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12
InChIInChI=1S/C32H20F5N3O3/c33-26-21(27(34)29(36)30(37)28(26)35)16-25(41)43-32-23(15-20-12-7-13-42-20)39-31-22(14-18-8-3-1-4-9-18)38-24(17-40(31)32)19-10-5-2-6-11-19/h1-13,17H,14-16H2
InChIKeyZBGGIZWJQKXAAZ-UHFFFAOYSA-N
XLogP7.01
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate?
The IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate (CID 118260741) is [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate.
What is the SMILES notation for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate?
The canonical SMILES for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3ccccc3)cn12.
What is the InChIKey of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate?
The InChIKey is ZBGGIZWJQKXAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F5N3O3/c33-26-21(27(34)29(36)30(37)28(26)35)16-25(41)43-32-23(15-20-12-7-13-42-20)39-31-22(14-18-8-3-1-4-9-18)38-24(17-40(31)32)19-10-5-2-6-11-19/h1-13,17H,14-16H2.
What are the key properties of [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate?
[8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate has a molecular weight of 589.52 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-(furan-2-ylmethyl)-6-phenylimidazo[1,2-a]pyrazin-3-yl] 2-(2,3,4,5,6-pentafluorophenyl)acetate is sourced from PubChem (CID 118260741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).