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

C28H21F4N3O3S2 — CID 72548670

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

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone (PubChem CID 72548670) has the molecular formula C28H21F4N3O3S2 and a molecular weight of 587.62 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]-thiophen-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]-thiophen-2-ylmethanone
• PubChem CID: 72548670
• Molecular Formula: C28H21F4N3O3S2
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.10
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone
• SMILES: O=C(c1cccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H21F4N3O3S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(40(37,38)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-39-25/h1-10,13-14,16H,11-12,15,17H2/t27-/m0/s1
• InChIKey: QTUJOJQKVZCFNO-MHZLTWQESA-N
• XLogP: 6.00
• TPSA: 72.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-thiophen-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]-thiophen-2-ylmethanone (CID 72548670) is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-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]-thiophen-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]-thiophen-2-ylmethanone is O=C(c1cccs1)[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]-thiophen-2-ylmethanone?

The InChIKey is QTUJOJQKVZCFNO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H21F4N3O3S2/c29-21-5-7-22(8-6-21)35-24-14-20-11-12-34(40(37,38)23-9-3-19(4-10-23)28(30,31)32)17-27(20,15-18(24)16-33-35)26(36)25-2-1-13-39-25/h1-10,13-14,16H,11-12,15,17H2/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]-thiophen-2-ylmethanone?

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-thiophen-2-ylmethanone has a molecular weight of 587.62 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-thiophen-2-ylmethanone is sourced from PubChem (CID 72548670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).