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

C30H27FN4O3S — CID 73051162

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

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-2-pyridinyl)methanone (PubChem CID 73051162) 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]-(5-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]-(5-methyl-2-pyridinyl)methanone
• PubChem CID: 73051162
• 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]-(5-methyl-2-pyridinyl)methanone
• SMILES: Cc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C)c2)C3)nc1
• InChI: InChI=1S/C30H27FN4O3S/c1-20-4-3-5-26(14-20)39(37,38)34-13-12-23-15-28-22(18-33-35(28)25-9-7-24(31)8-10-25)16-30(23,19-34)29(36)27-11-6-21(2)17-32-27/h3-11,14-15,17-18H,12-13,16,19H2,1-2H3/t30-/m0/s1
• InChIKey: RCYCJBQYNKSCBS-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]-(5-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]-(5-methyl-2-pyridinyl)methanone (CID 73051162) is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-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]-(5-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]-(5-methyl-2-pyridinyl)methanone is Cc1ccc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C)c2)C3)nc1.

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

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

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-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]-(5-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 73051162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).