1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea

C21H18F2N4O5 — CID 90767928

About 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea

1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea (PubChem CID 90767928) has the molecular formula C21H18F2N4O5 and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea
• PubChem CID: 90767928
• Molecular Formula: C21H18F2N4O5
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.12
• IUPAC Name: 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea
• SMILES: CNC(=O)NC(C=O)(CN1Cc2ccc(OC)c(F)c2C1=O)c1cc2cc(F)cnc2o1
• InChI: InChI=1S/C21H18F2N4O5/c1-24-20(30)26-21(10-28,15-6-12-5-13(22)7-25-18(12)32-15)9-27-8-11-3-4-14(31-2)17(23)16(11)19(27)29/h3-7,10H,8-9H2,1-2H3,(H2,24,26,30)
• InChIKey: MFDZOCHVFKNQFC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea?

The IUPAC name of 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea (CID 90767928) is 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea.

What is the SMILES notation for 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea?

The canonical SMILES for 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea is CNC(=O)NC(C=O)(CN1Cc2ccc(OC)c(F)c2C1=O)c1cc2cc(F)cnc2o1.

What is the InChIKey of 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea?

The InChIKey is MFDZOCHVFKNQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5/c1-24-20(30)26-21(10-28,15-6-12-5-13(22)7-25-18(12)32-15)9-27-8-11-3-4-14(31-2)17(23)16(11)19(27)29/h3-7,10H,8-9H2,1-2H3,(H2,24,26,30).

What are the key properties of 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea?

1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea has a molecular weight of 444.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluorofuro[2,3-b]pyridin-2-yl)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-3-methylurea is sourced from PubChem (CID 90767928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).