[1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C26H21F4N7OS — CID 167137310

About [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 167137310) has the molecular formula C26H21F4N7OS and a molecular weight of 555.56 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 167137310
• Molecular Formula: C26H21F4N7OS
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.15
• IUPAC Name: [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: Cn1ncc(SN2CC=C3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1
• InChI: InChI=1S/C26H21F4N7OS/c1-35-32-14-23(34-35)39-36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-8,10,13-14H,9,11-12,15H2,1H3
• InChIKey: UMKJBCGXCDCUQE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 167137310) is [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is Cn1ncc(SN2CC=C3Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.

What is the InChIKey of [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is UMKJBCGXCDCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7OS/c1-35-32-14-23(34-35)39-36-9-7-17-11-22-16(13-33-37(22)20-4-2-19(27)3-5-20)12-25(17,15-36)24(38)21-10-18(6-8-31-21)26(28,29)30/h2-8,10,13-14H,9,11-12,15H2,1H3.

What are the key properties of [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 555.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfanyl-4,5,7,9-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 167137310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).