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

C28H28FN7O5 — CID 58054038

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

(3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58054038) has the molecular formula C28H28FN7O5 and a molecular weight of 561.57 g/mol. Its IUPAC name is (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58054038
• Molecular Formula: C28H28FN7O5
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.21
• IUPAC Name: (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(CCN(C)C)c5cn[nH]c5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H28FN7O5/c1-34(2)8-9-36(17-12-30-31-13-17)22-7-6-19-18(32-22)10-21(41-19)28(11-23(37)33-27(28)39)15-35-14-16-4-5-20(40-3)25(29)24(16)26(35)38/h4-7,10,12-13H,8-9,11,14-15H2,1-3H3,(H,30,31)(H,33,37,39)/t28-/m1/s1
• InChIKey: RJRKWKMZYJSYIO-MUUNZHRXSA-N
• XLogP: 2.34
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	2.34
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-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58054038) is (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(CCN(C)C)c5cn[nH]c5)ccc4o3)CC(=O)NC1=O)C2.

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

The InChIKey is RJRKWKMZYJSYIO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28FN7O5/c1-34(2)8-9-36(17-12-30-31-13-17)22-7-6-19-18(32-22)10-21(41-19)28(11-23(37)33-27(28)39)15-35-14-16-4-5-20(40-3)25(29)24(16)26(35)38/h4-7,10,12-13H,8-9,11,14-15H2,1-3H3,(H,30,31)(H,33,37,39)/t28-/m1/s1.

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

(3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 561.57 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).