1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C21H17F2N5O5 — CID 178100748

IUPAC1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4c(F)cccc4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C21H17F2N5O5/c22-11-4-1-5-12(23)16(11)18-25-15(33-26-18)9-27-8-2-3-10-17(27)21(32)28(20(10)31)13-6-7-14(29)24-19(13)30/h1,4-5,13H,2-3,6-9H2,(H,24,29,30)
InChIKeyNYZLERXITFPGPI-UHFFFAOYSA-N
MW457.39 g/mol
LogP1.04
Rot. Bonds4

About 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100748) has the molecular formula C21H17F2N5O5 and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID178100748
Molecular FormulaC21H17F2N5O5
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4c(F)cccc4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C21H17F2N5O5/c22-11-4-1-5-12(23)16(11)18-25-15(33-26-18)9-27-8-2-3-10-17(27)21(32)28(20(10)31)13-6-7-14(29)24-19(13)30/h1,4-5,13H,2-3,6-9H2,(H,24,29,30)
InChIKeyNYZLERXITFPGPI-UHFFFAOYSA-N
XLogP1.04
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100748) is 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4c(F)cccc4F)no2)CCC3)C(=O)N1.
What is the InChIKey of 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is NYZLERXITFPGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O5/c22-11-4-1-5-12(23)16(11)18-25-15(33-26-18)9-27-8-2-3-10-17(27)21(32)28(20(10)31)13-6-7-14(29)24-19(13)30/h1,4-5,13H,2-3,6-9H2,(H,24,29,30).
What are the key properties of 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 457.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).