[(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C₅₆H₅₀F₈N₁₄O₆S₂ — CID 158594771

About [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 158594771) has the molecular formula C₅₆H₅₀F₈N₁₄O₆S₂ and a molecular weight of 1231.23 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 158594771
• Molecular Formula: C₅₆H₅₀F₈N₁₄O₆S₂
• Molecular Weight: 1231.23 g/mol
• Exact Mass: 1230.34
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: CCCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CCCn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/2C28H25F4N7O3S/c1-2-10-38-25(16-34-36-38)43(41,42)37-11-8-19-13-24-18(15-35-39(24)22-5-3-21(29)4-6-22)14-27(19,17-37)26(40)23-12-20(7-9-33-23)28(30,31)32;1-2-10-38-34-16-25(36-38)43(41,42)37-11-8-19-13-24-18(15-35-39(24)22-5-3-21(29)4-6-22)14-27(19,17-37)26(40)23-12-20(7-9-33-23)28(30,31)32/h2*3-7,9,12-13,15-16H,2,8,10-11,14,17H2,1H3/t2*27-/m00/s1
• InChIKey: HUWRTBJTNFYOSV-UONUEFEKSA-N
• XLogP: 8.66
• TPSA: 231.74 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.23
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 158594771) is [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is CCCn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.CCCn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.

What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is HUWRTBJTNFYOSV-UONUEFEKSA-N. The full InChI is InChI=1S/2C28H25F4N7O3S/c1-2-10-38-25(16-34-36-38)43(41,42)37-11-8-19-13-24-18(15-35-39(24)22-5-3-21(29)4-6-22)14-27(19,17-37)26(40)23-12-20(7-9-33-23)28(30,31)32;1-2-10-38-34-16-25(36-38)43(41,42)37-11-8-19-13-24-18(15-35-39(24)22-5-3-21(29)4-6-22)14-27(19,17-37)26(40)23-12-20(7-9-33-23)28(30,31)32/h2*3-7,9,12-13,15-16H,2,8,10-11,14,17H2,1H3/t2*27-/m00/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1231.23 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aR)-1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 158594771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158594771 — identifiers, structure, computed properties (public domain)

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