6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C32H32F2N4O2S — CID 11497883

About 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11497883) has the molecular formula C32H32F2N4O2S and a molecular weight of 574.70 g/mol. Its IUPAC name is 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

• Compound Name: 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• PubChem CID: 11497883
• Molecular Formula: C32H32F2N4O2S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.22
• IUPAC Name: 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cn1
• InChI: InChI=1S/C32H32F2N4O2S/c1-31(2,3)30-13-12-28(20-35-30)41(39,40)37-15-14-24-16-29-23(19-36-38(29)27-10-8-26(34)9-11-27)18-32(24,21-37)17-22-4-6-25(33)7-5-22/h4-13,16,19-20H,14-15,17-18,21H2,1-3H3
• InChIKey: UMHTZJUUNMTPGL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The IUPAC name of 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11497883) is 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

What is the SMILES notation for 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The canonical SMILES for 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cn1.

What is the InChIKey of 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

The InChIKey is UMHTZJUUNMTPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O2S/c1-31(2,3)30-13-12-28(20-35-30)41(39,40)37-15-14-24-16-29-23(19-36-38(29)27-10-8-26(34)9-11-27)18-32(24,21-37)17-22-4-6-25(33)7-5-22/h4-13,16,19-20H,14-15,17-18,21H2,1-3H3.

What are the key properties of 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?

6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 574.70 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11497883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).