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

C27H27FN4O4S — CID 72549850

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

[(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72549850) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• PubChem CID: 72549850
• Molecular Formula: C27H27FN4O4S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.17
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
• SMILES: O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)C1CCOCC1)C2
• InChI: InChI=1S/C27H27FN4O4S/c28-21-4-6-22(7-5-21)32-25-15-20-8-12-31(37(34,35)23-9-13-36-14-10-23)18-27(20,16-19(25)17-30-32)26(33)24-3-1-2-11-29-24/h1-7,11,15,17,23H,8-10,12-14,16,18H2/t27-/m0/s1
• InChIKey: IVKMCPMTQCSAGL-MHZLTWQESA-N
• XLogP: 3.43
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72549850) is [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-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-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)C1CCOCC1)C2.

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

The InChIKey is IVKMCPMTQCSAGL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN4O4S/c28-21-4-6-22(7-5-21)32-25-15-20-8-12-31(37(34,35)23-9-13-36-14-10-23)18-27(20,16-19(25)17-30-32)26(33)24-3-1-2-11-29-24/h1-7,11,15,17,23H,8-10,12-14,16,18H2/t27-/m0/s1.

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

[(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 522.60 g/mol, XLogP of 3.43, 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-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72549850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).