(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C26H27F2N3O4S — CID 11569834

About (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11569834) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 11569834
• Molecular Formula: C26H27F2N3O4S
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.17
• IUPAC Name: (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
• InChI: InChI=1S/C26H27F2N3O4S/c1-34-12-13-35-18-26-15-19-16-29-31(23-6-2-21(27)3-7-23)25(19)14-20(26)10-11-30(17-26)36(32,33)24-8-4-22(28)5-9-24/h2-9,14,16H,10-13,15,17-18H2,1H3/t26-/m1/s1
• InChIKey: IQSFLWKMHDHZDX-AREMUKBSSA-N
• XLogP: 3.83
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11569834) is (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2.

What is the InChIKey of (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is IQSFLWKMHDHZDX-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-34-12-13-35-18-26-15-19-16-29-31(23-6-2-21(27)3-7-23)25(19)14-20(26)10-11-30(17-26)36(32,33)24-8-4-22(28)5-9-24/h2-9,14,16H,10-13,15,17-18H2,1H3/t26-/m1/s1.

What are the key properties of (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 515.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11569834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).