5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

C28H24FN5 — CID 145254288

About 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145254288) has the molecular formula C28H24FN5 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145254288
• Molecular Formula: C28H24FN5
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.20
• IUPAC Name: 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)c2n1)CC
• InChI: InChI=1S/C28H24FN5/c1-4-17(5-2)12-18(6-3)23-10-11-24-27(32-23)28(34-33-24)25-14-21-22(15-30-16-26(21)31-25)19-8-7-9-20(29)13-19/h4,6-16,31H,1,5H2,2-3H3,(H,33,34)/b17-12+,18-6+
• InChIKey: DNMVZGDWWIJCJX-PKQVNZEUSA-N
• XLogP: 7.23
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	7.23
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 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 145254288) is 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)c2n1)CC.

What is the InChIKey of 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is DNMVZGDWWIJCJX-PKQVNZEUSA-N. The full InChI is InChI=1S/C28H24FN5/c1-4-17(5-2)12-18(6-3)23-10-11-24-27(32-23)28(34-33-24)25-14-21-22(15-30-16-26(21)31-25)19-8-7-9-20(29)13-19/h4,6-16,31H,1,5H2,2-3H3,(H,33,34)/b17-12+,18-6+.

What are the key properties of 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 449.53 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145254288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).