(3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C27H27F2N5O5 — CID 58053894

About (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053894) has the molecular formula C27H27F2N5O5 and a molecular weight of 539.54 g/mol. Its IUPAC name is (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053894
• Molecular Formula: C27H27F2N5O5
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.20
• IUPAC Name: (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: CCN1CCN(c2nc3cc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)oc3cc2F)CC1
• InChI: InChI=1S/C27H27F2N5O5/c1-3-32-6-8-33(9-7-32)24-16(28)10-19-17(30-24)11-20(39-19)27(12-21(35)31-26(27)37)14-34-13-15-4-5-18(38-2)23(29)22(15)25(34)36/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,31,35,37)/t27-/m1/s1
• InChIKey: NMMSLSLPARQLQE-HHHXNRCGSA-N
• XLogP: 2.20
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053894) is (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(c2nc3cc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)oc3cc2F)CC1.

What is the InChIKey of (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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 NMMSLSLPARQLQE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H27F2N5O5/c1-3-32-6-8-33(9-7-32)24-16(28)10-19-17(30-24)11-20(39-19)27(12-21(35)31-26(27)37)14-34-13-15-4-5-18(38-2)23(29)22(15)25(34)36/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,31,35,37)/t27-/m1/s1.

What are the key properties of (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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-(4-ethylpiperazin-1-yl)-6-fluorofuro[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 539.54 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-(4-ethylpiperazin-1-yl)-6-fluorofuro[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 58053894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).