(2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C28H26FN7 — CID 145038265

About (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145038265) has the molecular formula C28H26FN7 and a molecular weight of 479.56 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145038265
• Molecular Formula: C28H26FN7
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.22
• IUPAC Name: (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3nc4nccc(-c5cccc(F)c5)c4[nH]3)c2c1)CNCC
• InChI: InChI=1S/C28H26FN7/c1-4-17(15-30-6-3)12-18(5-2)20-14-23-25(35-36-26(23)32-16-20)28-33-24-22(10-11-31-27(24)34-28)19-8-7-9-21(29)13-19/h4-5,7-14,16,30H,1,6,15H2,2-3H3,(H,31,33,34)(H,32,35,36)/b17-12+,18-5+
• InChIKey: UQWCDTWXBPTVHC-FTZVFOPOSA-N
• XLogP: 5.83
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145038265) is (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3nc4nccc(-c5cccc(F)c5)c4[nH]3)c2c1)CNCC.

What is the InChIKey of (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is UQWCDTWXBPTVHC-FTZVFOPOSA-N. The full InChI is InChI=1S/C28H26FN7/c1-4-17(15-30-6-3)12-18(5-2)20-14-23-25(35-36-26(23)32-16-20)28-33-24-22(10-11-31-27(24)34-28)19-8-7-9-21(29)13-19/h4-5,7-14,16,30H,1,6,15H2,2-3H3,(H,31,33,34)(H,32,35,36)/b17-12+,18-5+.

What are the key properties of (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 479.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145038265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).