3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile

C24H12F4N4O2 — CID 138597637

IUPAC3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(F)ccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)c1
InChIInChI=1S/C24H12F4N4O2/c25-15-4-5-20(16(9-15)13-3-1-2-12(6-13)10-29)32-11-18-17(24(32)33)7-14(8-19(18)26)22-30-31-23(34-22)21(27)28/h1-9,21H,11H2
InChIKeyQMBAEWKZYDRTMU-UHFFFAOYSA-N
MW464.38 g/mol
LogP5.65
Rot. Bonds4

About 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile

3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile (PubChem CID 138597637) has the molecular formula C24H12F4N4O2 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile
PubChem CID138597637
Molecular FormulaC24H12F4N4O2
Molecular Weight464.38 g/mol
Exact Mass464.09
IUPAC Name3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(F)ccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)c1
InChIInChI=1S/C24H12F4N4O2/c25-15-4-5-20(16(9-15)13-3-1-2-12(6-13)10-29)32-11-18-17(24(32)33)7-14(8-19(18)26)22-30-31-23(34-22)21(27)28/h1-9,21H,11H2
InChIKeyQMBAEWKZYDRTMU-UHFFFAOYSA-N
XLogP5.65
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile?
The IUPAC name of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile (CID 138597637) is 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile is N#Cc1cccc(-c2cc(F)ccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)c1.
What is the InChIKey of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile?
The InChIKey is QMBAEWKZYDRTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F4N4O2/c25-15-4-5-20(16(9-15)13-3-1-2-12(6-13)10-29)32-11-18-17(24(32)33)7-14(8-19(18)26)22-30-31-23(34-22)21(27)28/h1-9,21H,11H2.
What are the key properties of 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile?
3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile has a molecular weight of 464.38 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-fluorophenyl]benzonitrile is sourced from PubChem (CID 138597637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).