1-[[3-[3-(2,4-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 178101064

IUPAC1-[[3-[3-(2,4-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(-c5ccc(F)cc5F)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H20F3N5O5/c28-13-6-7-14(18(29)11-13)15-3-1-4-16(22(15)30)24-32-21(40-33-24)12-34-10-2-5-17-23(34)27(39)35(26(17)38)19-8-9-20(36)31-25(19)37/h1,3-4,6-7,11,19H,2,5,8-10,12H2,(H,31,36,37)
InChIKeyUOFBPTWMAQDLKI-UHFFFAOYSA-N
MW551.48 g/mol
LogP2.84
Rot. Bonds5

About 1-[[3-[3-(2,4-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-(2,4-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 178101064) has the molecular formula C27H20F3N5O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is 1-[[3-[3-(2,4-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-(2,4-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 CID178101064
Molecular FormulaC27H20F3N5O5
Molecular Weight551.48 g/mol
Exact Mass551.14
IUPAC Name1-[[3-[3-(2,4-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(-c5ccc(F)cc5F)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H20F3N5O5/c28-13-6-7-14(18(29)11-13)15-3-1-4-16(22(15)30)24-32-21(40-33-24)12-34-10-2-5-17-23(34)27(39)35(26(17)38)19-8-9-20(36)31-25(19)37/h1,3-4,6-7,11,19H,2,5,8-10,12H2,(H,31,36,37)
InChIKeyUOFBPTWMAQDLKI-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-(2,4-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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(2,4-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-(2,4-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 178101064) is 1-[[3-[3-(2,4-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-(2,4-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-(2,4-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(-c5ccc(F)cc5F)c4F)no2)CCC3)C(=O)N1.
What is the InChIKey of 1-[[3-[3-(2,4-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 UOFBPTWMAQDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O5/c28-13-6-7-14(18(29)11-13)15-3-1-4-16(22(15)30)24-32-21(40-33-24)12-34-10-2-5-17-23(34)27(39)35(26(17)38)19-8-9-20(36)31-25(19)37/h1,3-4,6-7,11,19H,2,5,8-10,12H2,(H,31,36,37).
What are the key properties of 1-[[3-[3-(2,4-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-(2,4-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-(2,4-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 178101064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).