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

C16H8Cl2F2N6O — CID 72703619

IUPAC5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1cc(Cl)ccc1Nc1nc2nonc2nc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H8Cl2F2N6O/c17-7-1-3-11(9(19)5-7)21-13-14(24-16-15(23-13)25-27-26-16)22-12-4-2-8(18)6-10(12)20/h1-6H,(H,21,23,25)(H,22,24,26)
InChIKeyVRJIJWRIWNDHFR-UHFFFAOYSA-N
MW409.18 g/mol
LogP5.09
Rot. Bonds4

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

5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 72703619) has the molecular formula C16H8Cl2F2N6O and a molecular weight of 409.18 g/mol. Its IUPAC name is 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID72703619
Molecular FormulaC16H8Cl2F2N6O
Molecular Weight409.18 g/mol
Exact Mass408.01
IUPAC Name5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFc1cc(Cl)ccc1Nc1nc2nonc2nc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H8Cl2F2N6O/c17-7-1-3-11(9(19)5-7)21-13-14(24-16-15(23-13)25-27-26-16)22-12-4-2-8(18)6-10(12)20/h1-6H,(H,21,23,25)(H,22,24,26)
InChIKeyVRJIJWRIWNDHFR-UHFFFAOYSA-N
XLogP5.09
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.18
LogP ≤ 55.09
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(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 72703619) is 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Fc1cc(Cl)ccc1Nc1nc2nonc2nc1Nc1ccc(Cl)cc1F.
What is the InChIKey of 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is VRJIJWRIWNDHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F2N6O/c17-7-1-3-11(9(19)5-7)21-13-14(24-16-15(23-13)25-27-26-16)22-12-4-2-8(18)6-10(12)20/h1-6H,(H,21,23,25)(H,22,24,26).
What are the key properties of 5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 409.18 g/mol, XLogP of 5.09, 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(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 72703619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).