[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone

C28H26FN5O3S — CID 73051161

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccn3C)C2)c1
InChIInChI=1S/C28H26FN5O3S/c1-19-4-3-5-24(14-19)38(36,37)33-12-10-21-15-25-20(17-31-34(25)23-8-6-22(29)7-9-23)16-28(21,18-33)26(35)27-30-11-13-32(27)2/h3-9,11,13-15,17H,10,12,16,18H2,1-2H3/t28-/m0/s1
InChIKeyOXEYPDHPJBXKIA-NDEPHWFRSA-N
MW531.61 g/mol
LogP3.96
Rot. Bonds5

About [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone

[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 73051161) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID73051161
Molecular FormulaC28H26FN5O3S
Molecular Weight531.61 g/mol
Exact Mass531.17
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccn3C)C2)c1
InChIInChI=1S/C28H26FN5O3S/c1-19-4-3-5-24(14-19)38(36,37)33-12-10-21-15-25-20(17-31-34(25)23-8-6-22(29)7-9-23)16-28(21,18-33)26(35)27-30-11-13-32(27)2/h3-9,11,13-15,17H,10,12,16,18H2,1-2H3/t28-/m0/s1
InChIKeyOXEYPDHPJBXKIA-NDEPHWFRSA-N
XLogP3.96
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone (CID 73051161) is [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone is Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3nccn3C)C2)c1.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is OXEYPDHPJBXKIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-19-4-3-5-24(14-19)38(36,37)33-12-10-21-15-25-20(17-31-34(25)23-8-6-22(29)7-9-23)16-28(21,18-33)26(35)27-30-11-13-32(27)2/h3-9,11,13-15,17H,10,12,16,18H2,1-2H3/t28-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 531.61 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(3-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 73051161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).