4-Amino-3-[4-(2,6-difluorophenoxy)phenyl]-1,6-dihydro-1-[(3R)-1-(1-oxo-2-buty...
C26H21F2N5O3
1858206-58-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 11.6517 11.3366 0.0 0
M  V30 2 N 5.6263 10.0558 0.0 0
M  V30 3 C 15.3918 6.0131 0.0 0
M  V30 4 C 16.8565 6.4890 0.0 0
M  V30 5 O 15.0716 4.5068 0.0 0
M  V30 6 C 18.3212 6.9649 0.0 0
M  V30 7 C 19.7858 7.4409 0.0 0
M  V30 8 O 2.6673 4.6200 0.0 0
M  V30 9 F 5.3348 3.0800 0.0 0
M  V30 10 F 0.0000 3.0800 0.0 0
M  V30 11 C 9.6694 9.5518 0.0 0
M  V30 12 C 8.1631 9.2316 0.0 0
M  V30 13 N 10.4394 8.2181 0.0 0
M  V30 14 C 10.1453 11.0165 0.0 0
M  V30 15 C 8.0021 7.7001 0.0 0
M  V30 16 C 7.1326 10.3760 0.0 0
M  V30 17 C 9.4090 7.0736 0.0 0
M  V30 18 N 9.1149 12.1609 0.0 0
M  V30 19 N 7.6086 11.8407 0.0 0
M  V30 20 C 11.9710 8.0572 0.0 0 CFG=2
M  V30 21 C 12.7410 6.7234 0.0 0
M  V30 22 C 13.0015 9.2016 0.0 0
M  V30 23 N 14.2474 7.0435 0.0 0
M  V30 24 C 14.4083 8.5752 0.0 0
M  V30 25 C 6.6684 6.9300 0.0 0
M  V30 26 C 6.6684 5.3900 0.0 0
M  V30 27 C 5.3348 7.7001 0.0 0
M  V30 28 C 5.3348 4.6200 0.0 0
M  V30 29 C 4.0011 6.9300 0.0 0
M  V30 30 C 4.0011 5.3900 0.0 0
M  V30 31 C 2.6673 3.0800 0.0 0
M  V30 32 C 4.0011 2.3100 0.0 0
M  V30 33 C 1.3336 2.3100 0.0 0
M  V30 34 C 4.0011 0.7700 0.0 0
M  V30 35 C 1.3336 0.7700 0.0 0
M  V30 36 C 2.6673 0.0000 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 14
M  V30 2 1 2 16
M  V30 3 1 3 4
M  V30 4 2 3 5
M  V30 5 1 3 23
M  V30 6 3 4 6
M  V30 7 1 6 7
M  V30 8 1 8 30
M  V30 9 1 8 31
M  V30 10 1 9 32
M  V30 11 1 10 33
M  V30 12 2 11 12
M  V30 13 1 11 13
M  V30 14 1 11 14
M  V30 15 1 12 15
M  V30 16 1 12 16
M  V30 17 1 13 17
M  V30 18 1 20 13 CFG=3
M  V30 19 1 14 18
M  V30 20 2 15 17
M  V30 21 1 15 25
M  V30 22 2 16 19
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 20 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 1 23 24
M  V30 29 2 25 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 2 27 29
M  V30 33 2 28 30
M  V30 34 1 29 30
M  V30 35 2 31 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 2 33 35
M  V30 39 2 34 36
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1858206-58-2

> <cas.index.name>
7H-Pyrrolo[2,3-d]pyridazin-7-one, 4-amino-3-[4-(2,6-difluorophenoxy)phenyl]-1,6-dihydro-1-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-

> <molecular.formula>
C26H21F2N5O3

> <molecular.weight>
489.47

> <density.predicted>
1.43±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.89±0.40    Most Acidic Temp: 25 °C

$$$$
