N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C₂₈H₂₁FN₄O₃ — CID 129032244

About N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129032244) has the molecular formula C₂₈H₂₁FN₄O₃ and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 129032244
• Molecular Formula: C₂₈H₂₁FN₄O₃
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.16
• IUPAC Name: N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(F)c3)c3cnccc32)c1
• InChI: InChI=1S/C28H21FN4O3/c1-3-27(34)31-19-7-5-8-20(15-19)32-24-12-13-30-17-25(24)33(28(32)35)21-10-11-26(23(29)16-21)36-22-9-4-6-18(2)14-22/h3-17H,1H2,2H3,(H,31,34)
• InChIKey: IORGKYIFTNPWKC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129032244) is N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(F)c3)c3cnccc32)c1.

What is the InChIKey of N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

The InChIKey is IORGKYIFTNPWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O3/c1-3-27(34)31-19-7-5-8-20(15-19)32-24-12-13-30-17-25(24)33(28(32)35)21-10-11-26(23(29)16-21)36-22-9-4-6-18(2)14-22/h3-17H,1H2,2H3,(H,31,34).

What are the key properties of N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 480.50 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-4-(3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129032244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129032244 — identifiers, structure, computed properties (public domain)

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