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

C28H24FN5O3S — CID 72547974

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

[(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72547974) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 72547974
• Molecular Formula: C28H24FN5O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.16
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• SMILES: Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1
• InChI: InChI=1S/C28H24FN5O3S/c1-19-5-4-7-26(32-19)38(36,37)33-14-12-21-15-25-20(17-31-34(25)23-10-8-22(29)9-11-23)16-28(21,18-33)27(35)24-6-2-3-13-30-24/h2-11,13,15,17H,12,14,16,18H2,1H3/t28-/m0/s1
• InChIKey: MAOMRMQYVKVLBW-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-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72547974) is [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccccn3)C2)n1.

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

The InChIKey is MAOMRMQYVKVLBW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-19-5-4-7-26(32-19)38(36,37)33-14-12-21-15-25-20(17-31-34(25)23-10-8-22(29)9-11-23)16-28(21,18-33)27(35)24-6-2-3-13-30-24/h2-11,13,15,17H,12,14,16,18H2,1H3/t28-/m0/s1.

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

[(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-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-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72547974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).