[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone

C31H35FN4O3S — CID 11497786

About [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone

[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone (PubChem CID 11497786) has the molecular formula C31H35FN4O3S and a molecular weight of 562.71 g/mol. Its IUPAC name is [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 11497786
• Molecular Formula: C31H35FN4O3S
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.24
• IUPAC Name: [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)N3CCCC3)C2)cc1
• InChI: InChI=1S/C31H35FN4O3S/c1-30(2,3)23-6-12-27(13-7-23)40(38,39)35-17-14-24-18-28-22(20-33-36(28)26-10-8-25(32)9-11-26)19-31(24,21-35)29(37)34-15-4-5-16-34/h6-13,18,20H,4-5,14-17,19,21H2,1-3H3/t31-/m0/s1
• InChIKey: VDVXMUXVFRBHRR-HKBQPEDESA-N
• XLogP: 4.95
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone (CID 11497786) is [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone.

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

The canonical SMILES for [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)N3CCCC3)C2)cc1.

What is the InChIKey of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is VDVXMUXVFRBHRR-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35FN4O3S/c1-30(2,3)23-6-12-27(13-7-23)40(38,39)35-17-14-24-18-28-22(20-33-36(28)26-10-8-25(32)9-11-26)19-31(24,21-35)29(37)34-15-4-5-16-34/h6-13,18,20H,4-5,14-17,19,21H2,1-3H3/t31-/m0/s1.

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

[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 562.71 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 11497786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).