[(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

C₇₈H₆₄F₁₂N₂₁O₉S₃+ — CID 161202310

About [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone

[(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 161202310) has the molecular formula C₇₈H₆₄F₁₂N₂₁O₉S₃+ and a molecular weight of 1763.68 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-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-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 161202310
• Molecular Formula: C₇₈H₆₄F₁₂N₂₁O₉S₃+
• Molecular Weight: 1763.68 g/mol
• Exact Mass: 1762.42
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: C[n+]1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n[nH]1.Cn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.Cn1nncc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/3C26H21F4N7O3S/c1-35-23(14-32-34-35)41(39,40)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;1-35-32-14-23(34-35)41(39,40)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;1-35-14-23(33-34-35)41(39,40)36-9-7-17-11-22-16(13-32-37(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/h3*2-6,8,10-11,13-14H,7,9,12,15H2,1H3/p+1/t3*25-/m000/s1
• InChIKey: CNWMQMJQCZUXNE-ZULYDQFCSA-O
• XLogP: 9.79
• TPSA: 349.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.68
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-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-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 161202310) is [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-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-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-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-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is C[n+]1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n[nH]1.Cn1ncc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)n1.Cn1nncc1S(=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-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is CNWMQMJQCZUXNE-ZULYDQFCSA-O. The full InChI is InChI=1S/3C26H21F4N7O3S/c1-35-23(14-32-34-35)41(39,40)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;1-35-32-14-23(34-35)41(39,40)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;1-35-14-23(33-34-35)41(39,40)36-9-7-17-11-22-16(13-32-37(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/h3*2-6,8,10-11,13-14H,7,9,12,15H2,1H3/p+1/t3*25-/m000/s1.

What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

[(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1763.68 g/mol, XLogP of 9.79, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-2H-triazol-1-ium-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-methyltriazol-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-methyltriazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 161202310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161202310 — identifiers, structure, computed properties (public domain)

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