[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone

C28H21F4N5O3S — CID 72550284

About [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone (PubChem CID 72550284) has the molecular formula C28H21F4N5O3S and a molecular weight of 583.57 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone
• PubChem CID: 72550284
• Molecular Formula: C28H21F4N5O3S
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.13
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone
• SMILES: O=C(c1cnccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H21F4N5O3S/c29-21-3-5-22(6-4-21)37-25-13-20-9-12-36(41(39,40)23-7-1-19(2-8-23)28(30,31)32)17-27(20,14-18(25)15-35-37)26(38)24-16-33-10-11-34-24/h1-8,10-11,13,15-16H,9,12,14,17H2/t27-/m0/s1
• InChIKey: PSRYZELHXJZMMX-MHZLTWQESA-N
• XLogP: 4.72
• TPSA: 98.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone (CID 72550284) is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone.

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

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.

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

The InChIKey is PSRYZELHXJZMMX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H21F4N5O3S/c29-21-3-5-22(6-4-21)37-25-13-20-9-12-36(41(39,40)23-7-1-19(2-8-23)28(30,31)32)17-27(20,14-18(25)15-35-37)26(38)24-16-33-10-11-34-24/h1-8,10-11,13,15-16H,9,12,14,17H2/t27-/m0/s1.

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

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone has a molecular weight of 583.57 g/mol, XLogP of 4.72, 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-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 72550284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).