N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine

C25H24F2N4S — CID 166787189

IUPACN-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine
SMILESCS/C=C(/Nc1cc2cc(-c3cnn(C)c3C)ccc2cn1)c1ccc(CC(F)F)cc1
InChIInChI=1S/C25H24F2N4S/c1-16-22(14-29-31(16)2)19-8-9-20-13-28-25(12-21(20)11-19)30-23(15-32-3)18-6-4-17(5-7-18)10-24(26)27/h4-9,11-15,24H,10H2,1-3H3,(H,28,30)/b23-15+
InChIKeyOYLZJQPLQGJJEO-HZHRSRAPSA-N
MW450.56 g/mol
LogP6.52
Rot. Bonds7

About N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine

N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166787189) has the molecular formula C25H24F2N4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID166787189
Molecular FormulaC25H24F2N4S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine
SMILESCS/C=C(/Nc1cc2cc(-c3cnn(C)c3C)ccc2cn1)c1ccc(CC(F)F)cc1
InChIInChI=1S/C25H24F2N4S/c1-16-22(14-29-31(16)2)19-8-9-20-13-28-25(12-21(20)11-19)30-23(15-32-3)18-6-4-17(5-7-18)10-24(26)27/h4-9,11-15,24H,10H2,1-3H3,(H,28,30)/b23-15+
InChIKeyOYLZJQPLQGJJEO-HZHRSRAPSA-N
XLogP6.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 166787034
1-[4-(1,5-dimethylpyrazol-4-yl)phenyl]propan-2-amine
CID 114081519
4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 157330399
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-[4-(2-methylpropyl)phenyl]prop-1-enyl]isoquinolin-3-amine
CID 145392625
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
CID 135302487
N-[[4-(1,5-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-2-amine
CID 66097006
4-(3-fluoro-4-methylphenyl)-1,5-dimethylpyrazole
CID 121385904
N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
CID 158199774
N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
CID 166787118
[4-(1,5-dimethylpyrazol-4-yl)phenyl]methanamine
CID 66097207
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine (CID 166787189) is N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine is CS/C=C(/Nc1cc2cc(-c3cnn(C)c3C)ccc2cn1)c1ccc(CC(F)F)cc1.
What is the InChIKey of N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is OYLZJQPLQGJJEO-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H24F2N4S/c1-16-22(14-29-31(16)2)19-8-9-20-13-28-25(12-21(20)11-19)30-23(15-32-3)18-6-4-17(5-7-18)10-24(26)27/h4-9,11-15,24H,10H2,1-3H3,(H,28,30)/b23-15+.
What are the key properties of N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine?
N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 450.56 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(2,2-difluoroethyl)phenyl]-2-methylsulfanylethenyl]-6-(1,5-dimethylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166787189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).