3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile

C27H18FN5O5 — CID 70233985

About 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile

3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile (PubChem CID 70233985) has the molecular formula C27H18FN5O5 and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile
• PubChem CID: 70233985
• Molecular Formula: C27H18FN5O5
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cccc(C#N)c5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C27H18FN5O5/c1-37-20-7-5-16-12-33(24(34)22(16)23(20)28)13-27(25(35)31-26(36)32-27)21-10-18-19(38-21)8-6-17(30-18)15-4-2-3-14(9-15)11-29/h2-10H,12-13H2,1H3,(H2,31,32,35,36)/t27-/m0/s1
• InChIKey: DVONCUSJUUHRKM-MHZLTWQESA-N
• XLogP: 3.20
• TPSA: 137.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile?

The IUPAC name of 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile (CID 70233985) is 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile.

What is the SMILES notation for 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile?

The canonical SMILES for 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5cccc(C#N)c5)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile?

The InChIKey is DVONCUSJUUHRKM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H18FN5O5/c1-37-20-7-5-16-12-33(24(34)22(16)23(20)28)13-27(25(35)31-26(36)32-27)21-10-18-19(38-21)8-6-17(30-18)15-4-2-3-14(9-15)11-29/h2-10H,12-13H2,1H3,(H2,31,32,35,36)/t27-/m0/s1.

What are the key properties of 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile?

3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile has a molecular weight of 511.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 70233985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).