Alternatived Products of [ 1884222-74-5 ]
Product Details of [ 1884222-74-5 ]
CAS No. : 1884222-74-5
MDL No. : N/A
Formula :
C16 H17 F3 N4 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : BQROJYIEHOOQBY-UHFFFAOYSA-N
M.W :
354.33
Pubchem ID : 132178569
Synonyms :
Calculated chemistry of [ 1884222-74-5 ]
Physicochemical Properties
Num. heavy atoms :
25
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.38
Num. rotatable bonds :
7
Num. H-bond acceptors :
7.0
Num. H-bond donors :
2.0
Molar Refractivity :
86.37
TPSA :
68.3 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.78 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.79
Log Po/w (XLOGP3) :
3.78
Log Po/w (WLOGP) :
4.73
Log Po/w (MLOGP) :
2.34
Log Po/w (SILICOS-IT) :
2.91
Consensus Log Po/w :
3.31
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.31
Solubility :
0.0173 mg/ml ; 0.0000488 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.91
Solubility :
0.00438 mg/ml ; 0.0000124 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.97
Solubility :
0.000378 mg/ml ; 0.00000107 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.92
Safety of [ 1884222-74-5 ]
Application In Synthesis of [ 1884222-74-5 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 1884222-74-5 ]
1
[ 2747923-20-0 ]
[ 765-30-0 ]
[ 1884222-74-5 ]
Yield Reaction Conditions Operation in experiment
291 mg
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 120℃; for 0.166667h; Microwave irradiation; Inert atmosphere;
Reference:
[1]Ren, Huiyu; Bakas, Nicole A.; Vamos, Mitchell; Chaikuad, Apirat; Limpert, Allison S.; Wimer, Carina D.; Brun, Sonja N.; Lambert, Lester J.; Tautz, Lutz; Celeridad, Maria; Sheffler, Douglas J.; Knapp, Stefan; Shaw, Reuben J.; Cosford, Nicholas D. P.
[Journal of Medicinal Chemistry, 2020, vol. 63, # 23, p. 14609 - 14625]