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

C29H28FN7O5 — CID 58053114

About (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053114) has the molecular formula C29H28FN7O5 and a molecular weight of 573.59 g/mol. Its IUPAC name is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053114
• Molecular Formula: C29H28FN7O5
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.21
• IUPAC Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C29H28FN7O5/c1-41-21-3-2-16-14-36(27(39)25(16)26(21)30)15-29(11-24(38)35-28(29)40)22-10-19-20(42-22)4-5-23(34-19)37(18-12-32-33-13-18)17-6-8-31-9-7-17/h2-5,10,12-13,17,31H,6-9,11,14-15H2,1H3,(H,32,33)(H,35,38,40)/t29-/m1/s1
• InChIKey: LEDVWDBYIJOGPG-GDLZYMKVSA-N
• XLogP: 2.53
• TPSA: 145.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58053114) is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is LEDVWDBYIJOGPG-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28FN7O5/c1-41-21-3-2-16-14-36(27(39)25(16)26(21)30)15-29(11-24(38)35-28(29)40)22-10-19-20(42-22)4-5-23(34-19)37(18-12-32-33-13-18)17-6-8-31-9-7-17/h2-5,10,12-13,17,31H,6-9,11,14-15H2,1H3,(H,32,33)(H,35,38,40)/t29-/m1/s1.

What are the key properties of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 573.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 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-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).