N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine

C25H20FN7 — CID 145035235

About N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine

N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine (PubChem CID 145035235) has the molecular formula C25H20FN7 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine.

Molecular Properties

• Compound Name: N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine
• PubChem CID: 145035235
• Molecular Formula: C25H20FN7
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.18
• IUPAC Name: N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine
• SMILES: C=C/C(=C\N=C\C)c1cc2c(-c3nc4nccc(-c5cc(C)cc(F)c5)c4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C25H20FN7/c1-4-15(12-27-5-2)20-11-19-21(13-29-20)32-33-23(19)25-30-22-18(6-7-28-24(22)31-25)16-8-14(3)9-17(26)10-16/h4-13H,1H2,2-3H3,(H,32,33)(H,28,30,31)/b15-12+,27-5+
• InChIKey: HFQNRHUKYHAKMS-ZOIABODBSA-N
• XLogP: 5.63
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine?

The IUPAC name of N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine (CID 145035235) is N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine.

What is the SMILES notation for N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine?

The canonical SMILES for N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine is C=C/C(=C\N=C\C)c1cc2c(-c3nc4nccc(-c5cc(C)cc(F)c5)c4[nH]3)n[nH]c2cn1.

What is the InChIKey of N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine?

The InChIKey is HFQNRHUKYHAKMS-ZOIABODBSA-N. The full InChI is InChI=1S/C25H20FN7/c1-4-15(12-27-5-2)20-11-19-21(13-29-20)32-33-23(19)25-30-22-18(6-7-28-24(22)31-25)16-8-14(3)9-17(26)10-16/h4-13H,1H2,2-3H3,(H,32,33)(H,28,30,31)/b15-12+,27-5+.

What are the key properties of N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine?

N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine has a molecular weight of 437.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E)-2-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 145035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).