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

C₂₅H₂₁F₄N₉O₂S — CID 167224458

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

[(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 167224458) has the molecular formula C₂₅H₂₁F₄N₉O₂S and a molecular weight of 587.56 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-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-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 167224458
• Molecular Formula: C₂₅H₂₁F₄N₉O₂S
• Molecular Weight: 587.56 g/mol
• Exact Mass: 587.15
• IUPAC Name: [(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: [H]N=[S@@](=O)(c1nnnn1C)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
• InChI: InChI=1S/C25H21F4N9O2S/c1-36-23(33-34-35-36)41(30,40)37-9-7-16-11-21-15(13-32-38(21)19-4-2-18(26)3-5-19)12-24(16,14-37)22(39)20-10-17(6-8-31-20)25(27,28)29/h2-6,8,10-11,13,30H,7,9,12,14H2,1H3/t24-,41-/m0/s1
• InChIKey: YZZUAYXODMANTP-WEFAMXFASA-N
• XLogP: 3.48
• TPSA: 135.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-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-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 167224458) is [(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-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-methyltetrazol-5-yl)sulfonimidoyl]-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-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is [H]N=[S@@](=O)(c1nnnn1C)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-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is YZZUAYXODMANTP-WEFAMXFASA-N. The full InChI is InChI=1S/C25H21F4N9O2S/c1-36-23(33-34-35-36)41(30,40)37-9-7-16-11-21-15(13-32-38(21)19-4-2-18(26)3-5-19)12-24(16,14-37)22(39)20-10-17(6-8-31-20)25(27,28)29/h2-6,8,10-11,13,30H,7,9,12,14H2,1H3/t24-,41-/m0/s1.

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

[(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 587.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-1-(4-fluorophenyl)-6-[(1-methyltetrazol-5-yl)sulfonimidoyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 167224458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167224458 — identifiers, structure, computed properties (public domain)

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