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

C17H11ClF2N6O — CID 118505194

IUPAC5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C17H11ClF2N6O/c1-8-2-4-12(10(19)6-8)21-14-15(24-17-16(23-14)25-27-26-17)22-13-5-3-9(18)7-11(13)20/h2-7H,1H3,(H,21,23,25)(H,22,24,26)
InChIKeyMDKRDTRGDKCHGN-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.74
Rot. Bonds4

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

5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 118505194) has the molecular formula C17H11ClF2N6O and a molecular weight of 388.77 g/mol. Its IUPAC name is 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID118505194
Molecular FormulaC17H11ClF2N6O
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESCc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C17H11ClF2N6O/c1-8-2-4-12(10(19)6-8)21-14-15(24-17-16(23-14)25-27-26-17)22-13-5-3-9(18)7-11(13)20/h2-7H,1H3,(H,21,23,25)(H,22,24,26)
InChIKeyMDKRDTRGDKCHGN-UHFFFAOYSA-N
XLogP4.74
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 118505194) is 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is MDKRDTRGDKCHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6O/c1-8-2-4-12(10(19)6-8)21-14-15(24-17-16(23-14)25-27-26-17)22-13-5-3-9(18)7-11(13)20/h2-7H,1H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 388.77 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-fluorophenyl)-6-N-(2-fluoro-4-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 118505194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).