6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one

C21H14F3N5O2 — CID 138597770

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)cn1
InChIInChI=1S/C21H14F3N5O2/c1-28-9-12(8-25-28)13-4-2-3-5-17(13)29-10-15-14(21(29)30)6-11(7-16(15)22)19-26-27-20(31-19)18(23)24/h2-9,18H,10H2,1H3
InChIKeyDJZZGXWMAKSLDN-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.37
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 138597770) has the molecular formula C21H14F3N5O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID138597770
Molecular FormulaC21H14F3N5O2
Molecular Weight425.37 g/mol
Exact Mass425.11
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one
SMILESCn1cc(-c2ccccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)cn1
InChIInChI=1S/C21H14F3N5O2/c1-28-9-12(8-25-28)13-4-2-3-5-17(13)29-10-15-14(21(29)30)6-11(7-16(15)22)19-26-27-20(31-19)18(23)24/h2-9,18H,10H2,1H3
InChIKeyDJZZGXWMAKSLDN-UHFFFAOYSA-N
XLogP4.37
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one (CID 138597770) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one is Cn1cc(-c2ccccc2N2Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3C2=O)cn1.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is DJZZGXWMAKSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2/c1-28-9-12(8-25-28)13-4-2-3-5-17(13)29-10-15-14(21(29)30)6-11(7-16(15)22)19-26-27-20(31-19)18(23)24/h2-9,18H,10H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 425.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-4-fluoro-2-[2-(1-methylpyrazol-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 138597770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).