5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C12H9ClF2N6O — CID 169155487

IUPAC5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)CNc1nc2nonc2nc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H9ClF2N6O/c13-6-2-1-3-7(4-6)17-10-9(16-5-8(14)15)18-11-12(19-10)21-22-20-11/h1-4,8H,5H2,(H,16,18,20)(H,17,19,21)
InChIKeyNTRJHWCOQBFHOB-UHFFFAOYSA-N
MW326.69 g/mol
LogP3.09
Rot. Bonds5

About 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 169155487) has the molecular formula C12H9ClF2N6O and a molecular weight of 326.69 g/mol. Its IUPAC name is 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID169155487
Molecular FormulaC12H9ClF2N6O
Molecular Weight326.69 g/mol
Exact Mass326.05
IUPAC Name5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)CNc1nc2nonc2nc1Nc1cccc(Cl)c1
InChIInChI=1S/C12H9ClF2N6O/c13-6-2-1-3-7(4-6)17-10-9(16-5-8(14)15)18-11-12(19-10)21-22-20-11/h1-4,8H,5H2,(H,16,18,20)(H,17,19,21)
InChIKeyNTRJHWCOQBFHOB-UHFFFAOYSA-N
XLogP3.09
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 169155487) is 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC(F)CNc1nc2nonc2nc1Nc1cccc(Cl)c1.
What is the InChIKey of 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is NTRJHWCOQBFHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N6O/c13-6-2-1-3-7(4-6)17-10-9(16-5-8(14)15)18-11-12(19-10)21-22-20-11/h1-4,8H,5H2,(H,16,18,20)(H,17,19,21).
What are the key properties of 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 326.69 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chlorophenyl)-6-N-(2,2-difluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 169155487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).