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

C30H30FN7O5 — CID 58053955

About (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053955) has the molecular formula C30H30FN7O5 and a molecular weight of 587.61 g/mol. Its IUPAC name is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053955
• Molecular Formula: C30H30FN7O5
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[(1-methylpiperidin-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)C5CCN(C)CC5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C30H30FN7O5/c1-36-9-7-18(8-10-36)38(19-13-32-33-14-19)24-6-5-21-20(34-24)11-23(43-21)30(12-25(39)35-29(30)41)16-37-15-17-3-4-22(42-2)27(31)26(17)28(37)40/h3-6,11,13-14,18H,7-10,12,15-16H2,1-2H3,(H,32,33)(H,35,39,41)/t30-/m1/s1
• InChIKey: JZYXEAQJFSRJJX-SSEXGKCCSA-N
• XLogP: 2.87
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
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-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione (CID 58053955) is (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-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-[(1-methylpiperidin-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)C5CCN(C)CC5)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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is JZYXEAQJFSRJJX-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30FN7O5/c1-36-9-7-18(8-10-36)38(19-13-32-33-14-19)24-6-5-21-20(34-24)11-23(43-21)30(12-25(39)35-29(30)41)16-37-15-17-3-4-22(42-2)27(31)26(17)28(37)40/h3-6,11,13-14,18H,7-10,12,15-16H2,1-2H3,(H,32,33)(H,35,39,41)/t30-/m1/s1.

What are the key properties of (3R)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-[(1-methylpiperidin-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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 587.61 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 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-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).