[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone

C30H27FN4O3S — CID 73051309

About [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 73051309) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone
• PubChem CID: 73051309
• Molecular Formula: C30H27FN4O3S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.18
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone
• SMILES: Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cccc(C)n3)C2)c1
• InChI: InChI=1S/C30H27FN4O3S/c1-20-5-3-7-26(15-20)39(37,38)34-14-13-23-16-28-22(18-32-35(28)25-11-9-24(31)10-12-25)17-30(23,19-34)29(36)27-8-4-6-21(2)33-27/h3-12,15-16,18H,13-14,17,19H2,1-2H3/t30-/m0/s1
• InChIKey: QGSSRIJQJVBZOB-PMERELPUSA-N
• XLogP: 4.93
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone (CID 73051309) is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cccc(C)n3)C2)c1.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone?

The InChIKey is QGSSRIJQJVBZOB-PMERELPUSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c1-20-5-3-7-26(15-20)39(37,38)34-14-13-23-16-28-22(18-32-35(28)25-11-9-24(31)10-12-25)17-30(23,19-34)29(36)27-8-4-6-21(2)33-27/h3-12,15-16,18H,13-14,17,19H2,1-2H3/t30-/m0/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone?

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 542.64 g/mol, XLogP of 4.93, 5 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-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 73051309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).