N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide

C₅₃H₄₀F₂N₈O₈ — CID 129051838

About N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide

N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide (PubChem CID 129051838) has the molecular formula C₅₃H₄₀F₂N₈O₈ and a molecular weight of 954.95 g/mol. Its IUPAC name is N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide
• PubChem CID: 129051838
• Molecular Formula: C₅₃H₄₀F₂N₈O₈
• Molecular Weight: 954.95 g/mol
• Exact Mass: 954.29
• IUPAC Name: N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide
• SMILES: C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(F)c4ON(C(=O)C=C)c4cccc(-n5c(=O)n(-c6ccc(Oc7cccc(F)c7OC)cc6)c6cnccc65)c4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C53H40F2N8O8/c1-4-48(64)58-28-25-37(32-58)62-43-24-27-57-31-45(43)60(53(62)67)34-17-21-39(22-18-34)70-47-14-8-12-41(55)51(47)71-63(49(65)5-2)36-10-6-9-35(29-36)61-42-23-26-56-30-44(42)59(52(61)66)33-15-19-38(20-16-33)69-46-13-7-11-40(54)50(46)68-3/h4-24,26-27,29-31,37H,1-2,25,28,32H2,3H3
• InChIKey: IJESIQCRVGJAMR-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 157.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.95
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide?

The IUPAC name of N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide (CID 129051838) is N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide?

The canonical SMILES for N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(F)c4ON(C(=O)C=C)c4cccc(-n5c(=O)n(-c6ccc(Oc7cccc(F)c7OC)cc6)c6cnccc65)c4)cc3)c3cnccc32)C1.

What is the InChIKey of N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide?

The InChIKey is IJESIQCRVGJAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F2N8O8/c1-4-48(64)58-28-25-37(32-58)62-43-24-27-57-31-45(43)60(53(62)67)34-17-21-39(22-18-34)70-47-14-8-12-41(55)51(47)71-63(49(65)5-2)36-10-6-9-35(29-36)61-42-23-26-56-30-44(42)59(52(61)66)33-15-19-38(20-16-33)69-46-13-7-11-40(54)50(46)68-3/h4-24,26-27,29-31,37H,1-2,25,28,32H2,3H3.

What are the key properties of N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide?

N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide has a molecular weight of 954.95 g/mol, XLogP of 9.02, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-(3-fluoro-2-methoxyphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]-N-[2-fluoro-6-[4-[2-oxo-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-3-yl]phenoxy]phenoxy]prop-2-enamide is sourced from PubChem (CID 129051838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129051838 — identifiers, structure, computed properties (public domain)

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