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

C17H10ClF3N6O — CID 134102875

IUPAC6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H10ClF3N6O/c18-10-4-2-6-12(8-10)23-14-13(24-15-16(25-14)27-28-26-15)22-11-5-1-3-9(7-11)17(19,20)21/h1-8H,(H,22,24,26)(H,23,25,27)
InChIKeyZEEDYYCGICTRSQ-UHFFFAOYSA-N
MW406.76 g/mol
LogP5.17
Rot. Bonds4

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

6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 134102875) has the molecular formula C17H10ClF3N6O and a molecular weight of 406.76 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID134102875
Molecular FormulaC17H10ClF3N6O
Molecular Weight406.76 g/mol
Exact Mass406.06
IUPAC Name6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1
InChIInChI=1S/C17H10ClF3N6O/c18-10-4-2-6-12(8-10)23-14-13(24-15-16(25-14)27-28-26-15)22-11-5-1-3-9(7-11)17(19,20)21/h1-8H,(H,22,24,26)(H,23,25,27)
InChIKeyZEEDYYCGICTRSQ-UHFFFAOYSA-N
XLogP5.17
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 134102875) is 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1.
What is the InChIKey of 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is ZEEDYYCGICTRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O/c18-10-4-2-6-12(8-10)23-14-13(24-15-16(25-14)27-28-26-15)22-11-5-1-3-9(7-11)17(19,20)21/h1-8H,(H,22,24,26)(H,23,25,27).
What are the key properties of 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 406.76 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chlorophenyl)-5-N-[3-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 134102875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).