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

C30H26F2N4O3S — CID 72548929

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

[(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 72548929) has the molecular formula C30H26F2N4O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
• PubChem CID: 72548929
• Molecular Formula: C30H26F2N4O3S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
• SMILES: Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(F)c(C)c2)C3)c1
• InChI: InChI=1S/C30H26F2N4O3S/c1-19-9-11-33-27(13-19)29(37)30-16-21-17-34-36(24-5-3-23(31)4-6-24)28(21)15-22(30)10-12-35(18-30)40(38,39)25-7-8-26(32)20(2)14-25/h3-9,11,13-15,17H,10,12,16,18H2,1-2H3/t30-/m0/s1
• InChIKey: MUFCQPWHUOAGHE-PMERELPUSA-N
• XLogP: 5.07
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 72548929) is [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.

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

The canonical SMILES for [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone is Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(F)c(C)c2)C3)c1.

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

The InChIKey is MUFCQPWHUOAGHE-PMERELPUSA-N. The full InChI is InChI=1S/C30H26F2N4O3S/c1-19-9-11-33-27(13-19)29(37)30-16-21-17-34-36(24-5-3-23(31)4-6-24)28(21)15-22(30)10-12-35(18-30)40(38,39)25-7-8-26(32)20(2)14-25/h3-9,11,13-15,17H,10,12,16,18H2,1-2H3/t30-/m0/s1.

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

[(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 560.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-6-(4-fluoro-3-methylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 72548929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).