1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine

C25H26F2N4O2S — CID 11533163

IUPAC1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C25H26F2N4O2S/c1-29(2)16-25-14-18-15-28-31(22-7-3-20(26)4-8-22)24(18)13-19(25)11-12-30(17-25)34(32,33)23-9-5-21(27)6-10-23/h3-10,13,15H,11-12,14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyIUXAJJWCPLUGKF-VWLOTQADSA-N
MW484.57 g/mol
LogP3.73
Rot. Bonds5

About 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine

1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine (PubChem CID 11533163) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
PubChem CID11533163
Molecular FormulaC25H26F2N4O2S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C25H26F2N4O2S/c1-29(2)16-25-14-18-15-28-31(22-7-3-20(26)4-8-22)24(18)13-19(25)11-12-30(17-25)34(32,33)23-9-5-21(27)6-10-23/h3-10,13,15H,11-12,14,16-17H2,1-2H3/t25-/m0/s1
InChIKeyIUXAJJWCPLUGKF-VWLOTQADSA-N
XLogP3.73
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine (CID 11533163) is 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine is CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine?
The InChIKey is IUXAJJWCPLUGKF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c1-29(2)16-25-14-18-15-28-31(22-7-3-20(26)4-8-22)24(18)13-19(25)11-12-30(17-25)34(32,33)23-9-5-21(27)6-10-23/h3-10,13,15H,11-12,14,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine?
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine has a molecular weight of 484.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11533163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).