3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C20H13F3N6O2 — CID 138597748

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2cc(F)ccc2N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)cn1
InChIInChI=1S/C20H13F3N6O2/c1-28-8-11(7-25-28)13-5-12(21)2-3-16(13)29-9-15-14(20(29)30)4-10(6-24-15)18-26-27-19(31-18)17(22)23/h2-8,17H,9H2,1H3
InChIKeyGDWXXSMPUOZYID-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.77
Rot. Bonds4

About 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138597748) has the molecular formula C20H13F3N6O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138597748
Molecular FormulaC20H13F3N6O2
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(-c2cc(F)ccc2N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)cn1
InChIInChI=1S/C20H13F3N6O2/c1-28-8-11(7-25-28)13-5-12(21)2-3-16(13)29-9-15-14(20(29)30)4-10(6-24-15)18-26-27-19(31-18)17(22)23/h2-8,17H,9H2,1H3
InChIKeyGDWXXSMPUOZYID-UHFFFAOYSA-N
XLogP3.77
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138597748) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc(-c2cc(F)ccc2N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)cn1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GDWXXSMPUOZYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2/c1-28-8-11(7-25-28)13-5-12(21)2-3-16(13)29-9-15-14(20(29)30)4-10(6-24-15)18-26-27-19(31-18)17(22)23/h2-8,17H,9H2,1H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 426.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138597748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).