3-(Difluoromethyl)-1-(1-methylethyl)-N-[6-[(5S,6S)-6,7,8,9-tetrahydro-6-hydro...
C28H29F2N5O2
2375740-98-8 Copyright (C) 2025 ACS
 37 41  0  0  1  0  0  0  0  0999 V2000
    2.5524    4.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    5.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    8.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380    9.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1685   11.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316   10.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3245    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1634    4.0630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    5.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    6.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3637    8.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    5.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1478    9.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    8.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    5.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    8.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   10.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    3.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6759    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0187    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6139    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0784    8.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0784    6.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 17 11  1  1  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <cas.rn>
2375740-98-8

> <cas.index.name>
1H-Pyrazole-5-carboxamide, 3-(difluoromethyl)-1-(1-methylethyl)-N-[6-[(5S,6S)-6,7,8,9-tetrahydro-6-hydroxy-5H-imidazo[1,5-a]azepin-5-yl][1,1′-biphenyl]-3-yl]-

> <molecular.formula>
C28H29F2N5O2

> <molecular.weight>
505.56

> <boiling.point.predicted>
666.526±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.350±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.661±0.70    Most Acidic Temp: 25 °C

$$$$
