(E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine

C24H18FN7 — CID 145249118

About (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine

(E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine (PubChem CID 145249118) has the molecular formula C24H18FN7 and a molecular weight of 423.46 g/mol. Its IUPAC name is (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine.

Molecular Properties

• Compound Name: (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine
• PubChem CID: 145249118
• Molecular Formula: C24H18FN7
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.16
• IUPAC Name: (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine
• SMILES: C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3nc4c(-c5cccc(F)c5)cncc4[nH]3)c2n1
• InChI: InChI=1S/C24H18FN7/c1-3-14(11-26-4-2)18-8-9-19-22(28-18)23(32-31-19)24-29-20-13-27-12-17(21(20)30-24)15-6-5-7-16(25)10-15/h3-13H,2H2,1H3,(H,29,30)(H,31,32)/b14-3+,26-11+
• InChIKey: GQZDYRBPYPMIOB-PYWGZJFQSA-N
• XLogP: 5.32
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine?

The IUPAC name of (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine (CID 145249118) is (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine.

What is the SMILES notation for (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine?

The canonical SMILES for (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine is C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3nc4c(-c5cccc(F)c5)cncc4[nH]3)c2n1.

What is the InChIKey of (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine?

The InChIKey is GQZDYRBPYPMIOB-PYWGZJFQSA-N. The full InChI is InChI=1S/C24H18FN7/c1-3-14(11-26-4-2)18-8-9-19-22(28-18)23(32-31-19)24-29-20-13-27-12-17(21(20)30-24)15-6-5-7-16(25)10-15/h3-13H,2H2,1H3,(H,29,30)(H,31,32)/b14-3+,26-11+.

What are the key properties of (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine?

(E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine has a molecular weight of 423.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-ethenyl-2-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]but-2-en-1-imine is sourced from PubChem (CID 145249118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).