5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C18H9F7N6O — CID 142482675

IUPAC5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1ccccc1Nc1nc2nonc2nc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F7N6O/c19-11-3-1-2-4-12(11)27-14-13(28-15-16(29-14)31-32-30-15)26-10-6-8(17(20,21)22)5-9(7-10)18(23,24)25/h1-7H,(H,26,28,30)(H,27,29,31)
InChIKeyKIMLWSBQLYBGSW-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.68
Rot. Bonds4

About 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 142482675) has the molecular formula C18H9F7N6O and a molecular weight of 458.30 g/mol. Its IUPAC name is 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID142482675
Molecular FormulaC18H9F7N6O
Molecular Weight458.30 g/mol
Exact Mass458.07
IUPAC Name5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1ccccc1Nc1nc2nonc2nc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H9F7N6O/c19-11-3-1-2-4-12(11)27-14-13(28-15-16(29-14)31-32-30-15)26-10-6-8(17(20,21)22)5-9(7-10)18(23,24)25/h1-7H,(H,26,28,30)(H,27,29,31)
InChIKeyKIMLWSBQLYBGSW-UHFFFAOYSA-N
XLogP5.68
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 142482675) is 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Fc1ccccc1Nc1nc2nonc2nc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is KIMLWSBQLYBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N6O/c19-11-3-1-2-4-12(11)27-14-13(28-15-16(29-14)31-32-30-15)26-10-6-8(17(20,21)22)5-9(7-10)18(23,24)25/h1-7H,(H,26,28,30)(H,27,29,31).
What are the key properties of 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 458.30 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 142482675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).