N-[(1R)-1,2,3,4-Tetrahydro-1-naphthalenyl]-6-(trifluoromethyl)-7H-pyrrolo[2,3...
C17H15F3N4
2499962-58-0 Copyright (C) 2025 ACS
 24 27  0  0  1  0  0  0  0  0999 V2000
    4.6201    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9312    2.7131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0351    3.2767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4712    5.3804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066    6.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
 15  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <cas.rn>
2499962-58-0

> <ca.index.name>
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]-6-(trifluoromethyl)-

> <molecular.formula>
C17H15F3N4

> <smiles.canonical>
FC(F)(F)C1=CC=2C(=NC=NC2NC3C=4C=CC=CC4CCC3)N1

> <smiles.isomeric>
N(C1=C2C(NC(C(F)(F)F)=C2)=NC=N1)[C@H]3C=4C(CCC3)=CC=CC4

> <molecular.weight>
332.32

> <density.predicted>
1.423±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.585±0.50    Most Acidic Temp: 25 °C

$$$$
