[5-(4,6-Dimethyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluo...
C21H22FN7O
1293281-49-8 Copyright (C) 2025 ACS
 30 34  0  0  0  0  0  0  0  0999 V2000
    5.1047    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    6.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    9.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8779    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   10.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   11.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   10.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047   12.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   11.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    9.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    7.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    9.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1363    3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5432    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2106    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <cas.rn>
1293281-49-8

> <ca.index.name>
Methanone, [5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl]-

> <molecular.formula>
C21H22FN7O

> <smiles.canonical>
O=C(C=1C(F)=CC=CC1N2N=CC=N2)N3CC4CN(C=5N=C(C=C(N5)C)C)CC4C3

> <molecular.weight>
407.44

> <boiling.point.predicted>
667.650±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.468±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.experimental>
4.99

$$$$
