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

C28H23FN4O3S — CID 72549379

IUPAC[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-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)c1ccccc1)C2
InChIInChI=1S/C28H23FN4O3S/c29-22-9-11-23(12-10-22)33-26-16-21-13-15-32(37(35,36)24-6-2-1-3-7-24)19-28(21,17-20(26)18-31-33)27(34)25-8-4-5-14-30-25/h1-12,14,16,18H,13,15,17,19H2/t28-/m0/s1
InChIKeyHRPJJEIQZWQLSX-NDEPHWFRSA-N
MW514.58 g/mol
LogP4.31
Rot. Bonds5

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

[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 72549379) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
PubChem CID72549379
Molecular FormulaC28H23FN4O3S
Molecular Weight514.58 g/mol
Exact Mass514.15
IUPAC Name[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-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)c1ccccc1)C2
InChIInChI=1S/C28H23FN4O3S/c29-22-9-11-23(12-10-22)33-26-16-21-13-15-32(37(35,36)24-6-2-1-3-7-24)19-28(21,17-20(26)18-31-33)27(34)25-8-4-5-14-30-25/h1-12,14,16,18H,13,15,17,19H2/t28-/m0/s1
InChIKeyHRPJJEIQZWQLSX-NDEPHWFRSA-N
XLogP4.31
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72548922
[(4aR)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72550282
[(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
[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 134204950
[(4aR)-1-(4-fluorophenyl)-6-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547974
[(4aR)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72549850
[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(5-methyl-2-pyridinyl)methanone
CID 73051162
[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 142455588
[(4aR)-1-(4-fluorophenyl)-6-(2-methylpyrazol-3-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 72548928
methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 86710001
[6-[[6-(dimethylamino)-3-pyridinyl]sulfanyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 139471769
[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 142455652

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 72549379) is [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-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)c1ccccc1)C2.
What is the InChIKey of [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is HRPJJEIQZWQLSX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c29-22-9-11-23(12-10-22)33-26-16-21-13-15-32(37(35,36)24-6-2-1-3-7-24)19-28(21,17-20(26)18-31-33)27(34)25-8-4-5-14-30-25/h1-12,14,16,18H,13,15,17,19H2/t28-/m0/s1.
What are the key properties of [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 514.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 72549379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).