1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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

C27H20F3N5O5 — CID 178100937

IUPAC1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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(-c4cccc(-c5cc(F)cc(F)c5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H20F3N5O5/c28-14-9-13(10-15(29)11-14)16-3-1-4-17(22(16)30)24-32-21(40-33-24)12-34-8-2-5-18-23(34)27(39)35(26(18)38)19-6-7-20(36)31-25(19)37/h1,3-4,9-11,19H,2,5-8,12H2,(H,31,36,37)
InChIKeyKZATYHNKTCRFEO-UHFFFAOYSA-N
MW551.48 g/mol
LogP2.84
Rot. Bonds5

About 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 178100937) has the molecular formula C27H20F3N5O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 CID178100937
Molecular FormulaC27H20F3N5O5
Molecular Weight551.48 g/mol
Exact Mass551.14
IUPAC Name1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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(-c4cccc(-c5cc(F)cc(F)c5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H20F3N5O5/c28-14-9-13(10-15(29)11-14)16-3-1-4-17(22(16)30)24-32-21(40-33-24)12-34-8-2-5-18-23(34)27(39)35(26(18)38)19-6-7-20(36)31-25(19)37/h1,3-4,9-11,19H,2,5-8,12H2,(H,31,36,37)
InChIKeyKZATYHNKTCRFEO-UHFFFAOYSA-N
XLogP2.84
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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

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Related Compounds

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2-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidin-1-YL}-N-[(4-fluorophenyl)methyl]acetamide
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2-{2-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidin-1-YL}-N-[(4-fluorophenyl)methyl]acetamide
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2-amino-3-benzhydryl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415190
3-[5,7-difluoro-3-oxo-6-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172172466
3-[6-[[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172325852
5-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]-1,2,4-oxadiazol-3-yl]-2-fluorobenzamide
CID 172325875
3-[6-[[[3-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172325877
3-[6-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172325936
3-[6-[[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172325971
6-(2,6-dioxopiperidin-3-yl)-1-[[3-(4-fluoro-6-phenyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 178100743
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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 178100937) is 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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(-c4cccc(-c5cc(F)cc(F)c5)c4F)no2)CCC3)C(=O)N1.
What is the InChIKey of 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 KZATYHNKTCRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O5/c28-14-9-13(10-15(29)11-14)16-3-1-4-17(22(16)30)24-32-21(40-33-24)12-34-8-2-5-18-23(34)27(39)35(26(18)38)19-6-7-20(36)31-25(19)37/h1,3-4,9-11,19H,2,5-8,12H2,(H,31,36,37).
What are the key properties of 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 551.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(3,5-difluorophenyl)-2-fluorophenyl]-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 178100937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).