N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine

C26H20FN5 — CID 145245669

About N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine (PubChem CID 145245669) has the molecular formula C26H20FN5 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
• PubChem CID: 145245669
• Molecular Formula: C26H20FN5
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.17
• IUPAC Name: N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
• SMILES: C=N/C=C(\C=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1
• InChI: InChI=1S/C26H20FN5/c1-3-6-17(14-28-2)18-12-22-25(31-32-26(22)29-15-18)24-13-21-20(9-5-10-23(21)30-24)16-7-4-8-19(27)11-16/h3-15,30H,2H2,1H3,(H,29,31,32)/b6-3-,17-14+
• InChIKey: NKACNANOZGTTII-BTVHTEQHSA-N
• XLogP: 6.53
• TPSA: 69.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine (CID 145245669) is N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)cccc4[nH]3)c2c1.

What is the InChIKey of N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine?

The InChIKey is NKACNANOZGTTII-BTVHTEQHSA-N. The full InChI is InChI=1S/C26H20FN5/c1-3-6-17(14-28-2)18-12-22-25(31-32-26(22)29-15-18)24-13-21-20(9-5-10-23(21)30-24)16-7-4-8-19(27)11-16/h3-15,30H,2H2,1H3,(H,29,31,32)/b6-3-,17-14+.

What are the key properties of N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine?

N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine has a molecular weight of 421.48 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 145245669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).