6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one

C13H8BrF2N3O — CID 171527966

IUPAC6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one
SMILESO=C1c2nccnc2CN1Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H8BrF2N3O/c14-7-3-9(15)8(10(16)4-7)5-19-6-11-12(13(19)20)18-2-1-17-11/h1-4H,5-6H2
InChIKeyCNNRXGMZUNYEEL-UHFFFAOYSA-N
MW340.13 g/mol
LogP2.67
Rot. Bonds2

About 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one

6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one (PubChem CID 171527966) has the molecular formula C13H8BrF2N3O and a molecular weight of 340.13 g/mol. Its IUPAC name is 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one
PubChem CID171527966
Molecular FormulaC13H8BrF2N3O
Molecular Weight340.13 g/mol
Exact Mass338.98
IUPAC Name6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one
SMILESO=C1c2nccnc2CN1Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H8BrF2N3O/c14-7-3-9(15)8(10(16)4-7)5-19-6-11-12(13(19)20)18-2-1-17-11/h1-4H,5-6H2
InChIKeyCNNRXGMZUNYEEL-UHFFFAOYSA-N
XLogP2.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?
The IUPAC name of 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one (CID 171527966) is 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one.
What is the SMILES notation for 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?
The canonical SMILES for 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one is O=C1c2nccnc2CN1Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?
The InChIKey is CNNRXGMZUNYEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3O/c14-7-3-9(15)8(10(16)4-7)5-19-6-11-12(13(19)20)18-2-1-17-11/h1-4H,5-6H2.
What are the key properties of 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one?
6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one has a molecular weight of 340.13 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-2,6-difluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyrazin-5-one is sourced from PubChem (CID 171527966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).