4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile

C28H26FN5O4 — CID 58041938

About 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile

4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile (PubChem CID 58041938) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile
• PubChem CID: 58041938
• Molecular Formula: C28H26FN5O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.20
• IUPAC Name: 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C28H26FN5O4/c1-33-13-11-27(16-30,12-14-33)20-6-3-18(4-7-20)9-10-28(25(36)31-26(37)32-28)17-34-15-19-5-8-21(38-2)23(29)22(19)24(34)35/h3-8H,11-15,17H2,1-2H3,(H2,31,32,36,37)/t28-/m1/s1
• InChIKey: UKTPYPTWWZETGI-MUUNZHRXSA-N
• XLogP: 1.91
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile?

The IUPAC name of 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile (CID 58041938) is 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile.

What is the SMILES notation for 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile?

The canonical SMILES for 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile?

The InChIKey is UKTPYPTWWZETGI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-33-13-11-27(16-30,12-14-33)20-6-3-18(4-7-20)9-10-28(25(36)31-26(37)32-28)17-34-15-19-5-8-21(38-2)23(29)22(19)24(34)35/h3-8H,11-15,17H2,1-2H3,(H2,31,32,36,37)/t28-/m1/s1.

What are the key properties of 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile?

4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 515.55 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 58041938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).