2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine

C29H27FN4 — CID 145254285

About 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine

2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine (PubChem CID 145254285) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
• PubChem CID: 145254285
• Molecular Formula: C29H27FN4
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.22
• IUPAC Name: 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine
• SMILES: C=C/C(C)=C\C(=C/C)\C(C)=C\C=c1\[nH]nc(-c2cc3c(-c4cccc(F)c4)cncc3[nH]2)c1=C
• InChI: InChI=1S/C29H27FN4/c1-6-18(3)13-21(7-2)19(4)11-12-26-20(5)29(34-33-26)27-15-24-25(16-31-17-28(24)32-27)22-9-8-10-23(30)14-22/h6-17,32-33H,1,5H2,2-4H3/b18-13-,19-11+,21-7+,26-12+
• InChIKey: MLQAQHFVVGVHPB-HPTNYDHESA-N
• XLogP: 5.97
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?

The IUPAC name of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine (CID 145254285) is 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?

The canonical SMILES for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine is C=C/C(C)=C\C(=C/C)\C(C)=C\C=c1\[nH]nc(-c2cc3c(-c4cccc(F)c4)cncc3[nH]2)c1=C.

What is the InChIKey of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?

The InChIKey is MLQAQHFVVGVHPB-HPTNYDHESA-N. The full InChI is InChI=1S/C29H27FN4/c1-6-18(3)13-21(7-2)19(4)11-12-26-20(5)29(34-33-26)27-15-24-25(16-31-17-28(24)32-27)22-9-8-10-23(30)14-22/h6-17,32-33H,1,5H2,2-4H3/b18-13-,19-11+,21-7+,26-12+.

What are the key properties of 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine?

2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 450.56 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2E,4E,5Z)-4-ethylidene-3,6-dimethylocta-2,5,7-trienylidene]-4-methylidene-1H-pyrazol-3-yl]-4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 145254285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).