[6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C28H24F4N6OS — CID 135159960

About [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 135159960) has the molecular formula C28H24F4N6OS and a molecular weight of 568.60 g/mol. Its IUPAC name is [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 135159960
• Molecular Formula: C28H24F4N6OS
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.17
• IUPAC Name: [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CCn1cnc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1
• InChI: InChI=1S/C28H24F4N6OS/c1-2-36-15-25(34-17-36)40-37-10-8-19-12-24-18(14-35-38(24)22-5-3-21(29)4-6-22)13-27(19,16-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14-15,17H,2,8,10,13,16H2,1H3
• InChIKey: ZIAFUXSFNUBYII-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 68.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 135159960) is [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is CCn1cnc(SN2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1.

What is the InChIKey of [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is ZIAFUXSFNUBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6OS/c1-2-36-15-25(34-17-36)40-37-10-8-19-12-24-18(14-35-38(24)22-5-3-21(29)4-6-22)13-27(19,16-37)26(39)23-11-20(7-9-33-23)28(30,31)32/h3-7,9,11-12,14-15,17H,2,8,10,13,16H2,1H3.

What are the key properties of [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 568.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1-ethylimidazol-4-yl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 135159960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).