Benzenepropanoic acid, 3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamin...
C24H29F2N5O2S
3043939-18-7 Copyright (C) 2025 ACS
 34 36  0  0  1  0  0  0  0  0999 V2000
    4.0012    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   12.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   13.8603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.8603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    8.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9313    9.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6685   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7428    9.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7734    7.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0034    6.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2  3  3  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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M  END
> <cas.rn>
3043939-18-7

> <cas.index.name>
Benzenepropanoic acid, 3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-2-pyridinyl]amino]-α-methyl-4-(methylthio)-, (αS)-

> <molecular.formula>
C24H29F2N5O2S

> <molecular.weight>
489.58

> <boiling.point.predicted>
653.918±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.333±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.688±0.10    Most Acidic Temp: 25 °C

$$$$
