(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

C32H26F4N6O6 — CID 58053523

About (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053523) has the molecular formula C32H26F4N6O6 and a molecular weight of 666.59 g/mol. Its IUPAC name is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053523
• Molecular Formula: C32H26F4N6O6
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.18
• IUPAC Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C32H26F4N6O6/c1-47-22-4-2-18-15-42(28(44)26(18)27(22)33)16-31(14-25(43)39-29(31)45)23-13-20-21(48-23)5-3-19(38-20)17-6-7-37-24(12-17)40-8-10-41(11-9-40)30(46)32(34,35)36/h2-7,12-13H,8-11,14-16H2,1H3,(H,39,43,45)/t31-/m1/s1
• InChIKey: GBMFQBAHVDWJMI-WJOKGBTCSA-N
• XLogP: 3.19
• TPSA: 138.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58053523) is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is GBMFQBAHVDWJMI-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H26F4N6O6/c1-47-22-4-2-18-15-42(28(44)26(18)27(22)33)16-31(14-25(43)39-29(31)45)23-13-20-21(48-23)5-3-19(38-20)17-6-7-37-24(12-17)40-8-10-41(11-9-40)30(46)32(34,35)36/h2-7,12-13H,8-11,14-16H2,1H3,(H,39,43,45)/t31-/m1/s1.

What are the key properties of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

(3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 666.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).