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

C30H27FN4O3S — CID 134204950

IUPAC[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ccccn3)C2)c1C
InChIInChI=1S/C30H27FN4O3S/c1-20-6-5-8-28(21(20)2)39(37,38)34-15-13-23-16-27-22(18-33-35(27)25-11-9-24(31)10-12-25)17-30(23,19-34)29(36)26-7-3-4-14-32-26/h3-12,14,16,18H,13,15,17,19H2,1-2H3
InChIKeyHEBAEEWQLSYNQU-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.93
Rot. Bonds5

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

[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (PubChem CID 134204950) has the molecular formula C30H27FN4O3S and a molecular weight of 542.64 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
PubChem CID134204950
Molecular FormulaC30H27FN4O3S
Molecular Weight542.64 g/mol
Exact Mass542.18
IUPAC Name[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ccccn3)C2)c1C
InChIInChI=1S/C30H27FN4O3S/c1-20-6-5-8-28(21(20)2)39(37,38)34-15-13-23-16-27-22(18-33-35(27)25-11-9-24(31)10-12-25)17-30(23,19-34)29(36)26-7-3-4-14-32-26/h3-12,14,16,18H,13,15,17,19H2,1-2H3
InChIKeyHEBAEEWQLSYNQU-UHFFFAOYSA-N
XLogP4.93
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(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
[(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-[(6-methyl-2-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72547974
[(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 72549379
[(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-(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
[(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
[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
1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096830
[(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-(1-propylpyrazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
CID 135160012

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone (CID 134204950) is [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3ccccn3)C2)c1C.
What is the InChIKey of [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is HEBAEEWQLSYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c1-20-6-5-8-28(21(20)2)39(37,38)34-15-13-23-16-27-22(18-33-35(27)25-11-9-24(31)10-12-25)17-30(23,19-34)29(36)26-7-3-4-14-32-26/h3-12,14,16,18H,13,15,17,19H2,1-2H3.
What are the key properties of [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone?
[6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 542.64 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dimethylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 134204950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).