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

C17H10ClF3N6O2 — CID 169155527

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

5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 169155527) has the molecular formula C17H10ClF3N6O2 and a molecular weight of 422.75 g/mol. Its IUPAC name is 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 169155527
• Molecular Formula: C17H10ClF3N6O2
• Molecular Weight: 422.75 g/mol
• Exact Mass: 422.05
• IUPAC Name: 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: FC(F)(F)Oc1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1
• InChI: InChI=1S/C17H10ClF3N6O2/c18-9-3-1-4-10(7-9)22-13-14(25-16-15(24-13)26-29-27-16)23-11-5-2-6-12(8-11)28-17(19,20)21/h1-8H,(H,22,24,26)(H,23,25,27)
• InChIKey: NZRYPYRRJAIDMD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.75
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The IUPAC name of 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 169155527) is 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

What is the SMILES notation for 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The canonical SMILES for 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC(F)(F)Oc1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1.

What is the InChIKey of 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The InChIKey is NZRYPYRRJAIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6O2/c18-9-3-1-4-10(7-9)22-13-14(25-16-15(24-13)26-29-27-16)23-11-5-2-6-12(8-11)28-17(19,20)21/h1-8H,(H,22,24,26)(H,23,25,27).

What are the key properties of 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 422.75 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 169155527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).