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

C28H24FN5O3S — CID 72548672

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

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone (PubChem CID 72548672) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 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]-pyrimidin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone
• PubChem CID: 72548672
• Molecular Formula: C28H24FN5O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.16
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone
• SMILES: Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncccn3)C2)c1
• InChI: InChI=1S/C28H24FN5O3S/c1-19-4-2-5-24(14-19)38(36,37)33-13-10-21-15-25-20(17-32-34(25)23-8-6-22(29)7-9-23)16-28(21,18-33)26(35)27-30-11-3-12-31-27/h2-9,11-12,14-15,17H,10,13,16,18H2,1H3/t28-/m0/s1
• InChIKey: QWKAQTXMAHMFBT-NDEPHWFRSA-N
• XLogP: 4.01
• TPSA: 98.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-pyrimidin-2-ylmethanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone (CID 72548672) is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone.

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]-pyrimidin-2-ylmethanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone is Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ncccn3)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]-pyrimidin-2-ylmethanone?

The InChIKey is QWKAQTXMAHMFBT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-19-4-2-5-24(14-19)38(36,37)33-13-10-21-15-25-20(17-32-34(25)23-8-6-22(29)7-9-23)16-28(21,18-33)26(35)27-30-11-3-12-31-27/h2-9,11-12,14-15,17H,10,13,16,18H2,1H3/t28-/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]-pyrimidin-2-ylmethanone?

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrimidin-2-ylmethanone has a molecular weight of 529.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 72548672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).