[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone

C29H22F4N4O3S — CID 72548209

About [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone (PubChem CID 72548209) has the molecular formula C29H22F4N4O3S and a molecular weight of 582.58 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]-pyridin-3-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]-pyridin-3-ylmethanone
• PubChem CID: 72548209
• Molecular Formula: C29H22F4N4O3S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.13
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C29H22F4N4O3S/c30-23-5-7-24(8-6-23)37-26-14-22-11-13-36(41(39,40)25-9-3-21(4-10-25)29(31,32)33)18-28(22,15-20(26)17-35-37)27(38)19-2-1-12-34-16-19/h1-10,12,14,16-17H,11,13,15,18H2/t28-/m0/s1
• InChIKey: BIKVMPGUAXTYEM-NDEPHWFRSA-N
• XLogP: 5.33
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	5.33
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]-pyridin-3-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]-pyridin-3-ylmethanone (CID 72548209) is [(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-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]-pyridin-3-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]-pyridin-3-ylmethanone is O=C(c1cccnc1)[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]-pyridin-3-ylmethanone?

The InChIKey is BIKVMPGUAXTYEM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22F4N4O3S/c30-23-5-7-24(8-6-23)37-26-14-22-11-13-36(41(39,40)25-9-3-21(4-10-25)29(31,32)33)18-28(22,15-20(26)17-35-37)27(38)19-2-1-12-34-16-19/h1-10,12,14,16-17H,11,13,15,18H2/t28-/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]-pyridin-3-ylmethanone?

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-3-ylmethanone has a molecular weight of 582.58 g/mol, XLogP of 5.33, 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]-pyridin-3-ylmethanone is sourced from PubChem (CID 72548209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).