4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3′-methoxy[1,1′-biphenyl]-4-yl)ethoxy]-...
C28H25F3N4O4
945976-76-1 Copyright (C) 2025 ACS
 39 42  0  0  1  0  0  0  0  0999 V2000
    9.3360   11.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   10.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0033   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733   10.2166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370   12.3203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   12.8839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   16.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   18.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   20.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337   20.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   20.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   22.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   16.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   13.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   16.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   15.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   17.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   16.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   18.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   17.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  1  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <cas.rn>
945976-76-1

> <ca.index.name>
L-Phenylalanine, 4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(3′-methoxy[1,1′-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-

> <molecular.formula>
C28H25F3N4O4

> <smiles.canonical>
O=C(O)C(N)CC=1C=CC(=CC1)C=2N=C(N=C(OC(C=3C=CC(=CC3)C4=CC=CC(OC)=C4)C(F)(F)F)C2)N

> <smiles.isomeric>
O([C@@H](C(F)(F)F)C1=CC=C(C=C1)C2=CC(OC)=CC=C2)C3=CC(=NC(N)=N3)C4=CC=C(C[C@@H](C(O)=O)N)C=C4

> <molecular.weight>
538.52

> <boiling.point.predicted>
715.613±70.00 °C    Press: 760.00 Torr

> <density.predicted>
1.349±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.045±0.10    Most Acidic Temp: 25 °C

$$$$
