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

C28H25F2N7 — CID 145037402

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

(2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145037402) has the molecular formula C28H25F2N7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145037402
• Molecular Formula: C28H25F2N7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.21
• IUPAC Name: (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1F)CNCC
• InChI: InChI=1S/C28H25F2N7/c1-4-16(12-31-6-3)11-17(5-2)25-24(30)23-21(15-33-25)36-37-27(23)28-34-22-14-32-13-20(26(22)35-28)18-7-9-19(29)10-8-18/h4-5,7-11,13-15,31H,1,6,12H2,2-3H3,(H,34,35)(H,36,37)/b16-11+,17-5+
• InChIKey: SGLVNRZWDCXBED-QMRRFVLCSA-N
• XLogP: 5.97
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.97
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-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145037402) is (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

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

The canonical SMILES for (2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1F)CNCC.

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

The InChIKey is SGLVNRZWDCXBED-QMRRFVLCSA-N. The full InChI is InChI=1S/C28H25F2N7/c1-4-16(12-31-6-3)11-17(5-2)25-24(30)23-21(15-33-25)36-37-27(23)28-34-22-14-32-13-20(26(22)35-28)18-7-9-19(29)10-8-18/h4-5,7-11,13-15,31H,1,6,12H2,2-3H3,(H,34,35)(H,36,37)/b16-11+,17-5+.

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

(2E,4E)-2-ethenyl-N-ethyl-4-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 497.55 g/mol, XLogP of 5.97, 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-[4-fluoro-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145037402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).