3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine

C26H20FN5 — CID 137033225

About 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137033225) has the molecular formula C26H20FN5 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137033225
• Molecular Formula: C26H20FN5
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.17
• IUPAC Name: 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3ccc(-c4ccccn4)nc23)[nH]c1C
• InChI: InChI=1S/C26H20FN5/c1-3-8-17(18-9-4-5-10-20(18)27)19-15-24(29-16(19)2)26-25-23(31-32-26)13-12-22(30-25)21-11-6-7-14-28-21/h3-15,29H,1H2,2H3,(H,31,32)/b17-8-
• InChIKey: KUDJHFOECYGPFO-IUXPMGMMSA-N
• XLogP: 6.08
• TPSA: 70.25 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	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine (CID 137033225) is 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccccc1F)c1cc(-c2n[nH]c3ccc(-c4ccccn4)nc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is KUDJHFOECYGPFO-IUXPMGMMSA-N. The full InChI is InChI=1S/C26H20FN5/c1-3-8-17(18-9-4-5-10-20(18)27)19-15-24(29-16(19)2)26-25-23(31-32-26)13-12-22(30-25)21-11-6-7-14-28-21/h3-15,29H,1H2,2H3,(H,31,32)/b17-8-.

What are the key properties of 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine?

3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 421.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).