[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

C28H20F4N4O3S — CID 72548675

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1F)C2
InChIInChI=1S/C28H20F4N4O3S/c29-19-4-6-20(7-5-19)36-23-13-18-10-12-35(40(38,39)24-9-8-21(30)25(31)26(24)32)16-28(18,14-17(23)15-34-36)27(37)22-3-1-2-11-33-22/h1-9,11,13,15H,10,12,14,16H2/t28-/m0/s1
InChIKeyZCUGHWJPHSEGKQ-NDEPHWFRSA-N
MW568.55 g/mol
LogP4.73
Rot. Bonds5

About [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72548675) has the molecular formula C28H20F4N4O3S and a molecular weight of 568.55 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
PubChem CID72548675
Molecular FormulaC28H20F4N4O3S
Molecular Weight568.55 g/mol
Exact Mass568.12
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1F)C2
InChIInChI=1S/C28H20F4N4O3S/c29-19-4-6-20(7-5-19)36-23-13-18-10-12-35(40(38,39)24-9-8-21(30)25(31)26(24)32)16-28(18,14-17(23)15-34-36)27(37)22-3-1-2-11-33-22/h1-9,11,13,15H,10,12,14,16H2/t28-/m0/s1
InChIKeyZCUGHWJPHSEGKQ-NDEPHWFRSA-N
XLogP4.73
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72548675) is [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)c(F)c1F)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is ZCUGHWJPHSEGKQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H20F4N4O3S/c29-19-4-6-20(7-5-19)36-23-13-18-10-12-35(40(38,39)24-9-8-21(30)25(31)26(24)32)16-28(18,14-17(23)15-34-36)27(37)22-3-1-2-11-33-22/h1-9,11,13,15H,10,12,14,16H2/t28-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
[(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 568.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(2,3,4-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72548675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).