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

C18H8F8N6O — CID 142482717

IUPAC5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1cc(Nc2nc3nonc3nc2Nc2ccc(C(F)(F)F)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H8F8N6O/c19-11-5-7(1-3-9(11)17(21,22)23)27-13-14(30-16-15(29-13)31-33-32-16)28-8-2-4-10(12(20)6-8)18(24,25)26/h1-6H,(H,27,29,31)(H,28,30,32)
InChIKeyFJXGUDBOZVCHQS-UHFFFAOYSA-N
MW476.29 g/mol
LogP5.82
Rot. Bonds4

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

5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 142482717) has the molecular formula C18H8F8N6O and a molecular weight of 476.29 g/mol. Its IUPAC name is 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID142482717
Molecular FormulaC18H8F8N6O
Molecular Weight476.29 g/mol
Exact Mass476.06
IUPAC Name5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1cc(Nc2nc3nonc3nc2Nc2ccc(C(F)(F)F)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H8F8N6O/c19-11-5-7(1-3-9(11)17(21,22)23)27-13-14(30-16-15(29-13)31-33-32-16)28-8-2-4-10(12(20)6-8)18(24,25)26/h1-6H,(H,27,29,31)(H,28,30,32)
InChIKeyFJXGUDBOZVCHQS-UHFFFAOYSA-N
XLogP5.82
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.29
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 142482717) is 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Fc1cc(Nc2nc3nonc3nc2Nc2ccc(C(F)(F)F)c(F)c2)ccc1C(F)(F)F.
What is the InChIKey of 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is FJXGUDBOZVCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F8N6O/c19-11-5-7(1-3-9(11)17(21,22)23)27-13-14(30-16-15(29-13)31-33-32-16)28-8-2-4-10(12(20)6-8)18(24,25)26/h1-6H,(H,27,29,31)(H,28,30,32).
What are the key properties of 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 476.29 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis[3-fluoro-4-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 142482717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).