
 SCHEMBL448302

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.2178   -1.9066    4.6749 C   0  0  0  0  0
    5.6268   -1.3101    3.4712 C   0  0  0  0  0
    5.1664   -0.8152    2.4695 C   0  0  0  0  0
    4.5674   -0.2158    1.2604 C   0  0  0  0  0
    5.2194    1.0683    0.8979 N   0  0  0  0  0
    4.4487    2.2251    0.8545 C   0  0  0  0  0
    3.2606    2.1854    1.1315 O   0  0  0  0  0
    5.0212    3.4493    0.4829 C   0  0  0  0  0
    6.3865    3.4660    0.1661 C   0  0  0  0  0
    7.0442    4.6886   -0.3787 C   0  0  0  0  0
    6.0105    5.6426   -0.9483 C   0  0  0  0  0
    5.0121    5.8892    0.0755 N   0  0  0  0  0
    4.1743    4.7198    0.3786 C   0  0  0  0  0
    4.8852    7.0965    0.7585 C   0  0  0  0  0
    4.0102    7.2155    1.6081 O   0  0  0  0  0
    5.7950    8.2852    0.5260 C   0  0  0  0  0
    6.8190    8.3163   -0.3549 N   0  0  0  0  0
    7.4016    9.4880   -0.2849 N   0  0  0  0  0
    8.4751    9.9002   -1.0028 C   0  0  0  0  0
    8.9667   11.1916   -0.7656 C   0  0  0  0  0
    8.3288   12.0086    0.1923 C   0  0  0  0  0
    7.2158   11.5278    0.9008 C   0  0  0  0  0
    6.7879   10.2388    0.6276 C   0  0  0  0  0
    5.7581    9.5193    1.1871 C   0  0  0  0  0
    7.1089    2.3334    0.2476 N   0  0  0  0  0
    6.5634    1.1405    0.5874 C   0  0  0  0  0
    7.3827   -0.0330    0.5646 N   0  0  0  0  0
    8.8086   -0.0078    0.2475 C   0  0  0  0  0
    9.5068    0.9153    1.2566 C   0  0  0  0  0
    9.4195   -1.4257    0.2964 C   0  0  0  0  0
   10.0206   -1.9889   -0.8522 C   0  0  0  0  0
   10.5959   -3.2699   -0.8059 C   0  0  0  0  0
   10.5870   -4.0144    0.3861 C   0  0  0  0  0
    9.9842   -3.4662    1.5230 C   0  0  0  0  0
    9.4079   -2.1945    1.4838 C   0  0  0  0  0
   11.2191   -5.3847    0.4725 C   0  0  0  0  0
   12.2170   -5.3689    1.4311 F   0  0  0  0  0
   10.2652   -6.3186    0.8356 F   0  0  0  0  0
   11.7775   -5.7712   -0.7331 F   0  0  0  0  0
    1.0775    2.3891   -1.9407 Cl  0  0  0  0  0
    7.2516   -1.5384    4.8157 H   0  0  0  0  0
    6.5065   -2.9448    4.4021 H   0  0  0  0  0
    5.5256   -1.9517    5.5435 H   0  0  0  0  0
    3.4724   -0.1451    1.4075 H   0  0  0  0  0
    4.7806   -0.8872    0.4012 H   0  0  0  0  0
    7.6567    5.1636    0.4197 H   0  0  0  0  0
    7.7096    4.4176   -1.2253 H   0  0  0  0  0
    6.5830    6.4565   -1.3335 H   0  0  0  0  0
    5.5006    5.2367   -1.8462 H   0  0  0  0  0
    3.4710    4.5515   -0.4682 H   0  0  0  0  0
    3.5728    4.8482    1.2981 H   0  0  0  0  0
    8.9457    9.2484   -1.7316 H   0  0  0  0  0
    9.8276   11.5570   -1.3078 H   0  0  0  0  0
    8.6984   13.0052    0.3877 H   0  0  0  0  0
    6.7114   12.1343    1.6393 H   0  0  0  0  0
    5.1149    9.8784    1.9716 H   0  0  0  0  0
    6.9604   -0.9241    0.8264 H   0  0  0  0  0
    8.9598    0.4119   -0.7789 H   0  0  0  0  0
    9.2624    0.5920    2.2898 H   0  0  0  0  0
    9.1549    1.9586    1.1462 H   0  0  0  0  0
   10.6040    0.9258    1.1230 H   0  0  0  0  0
   10.0519   -1.4416   -1.7860 H   0  0  0  0  0
   11.0522   -3.6765   -1.6993 H   0  0  0  0  0
    9.9632   -4.0240    2.4513 H   0  0  0  0  0
    8.9641   -1.8262    2.3933 H   0  0  0  0  0
    1.5839    1.4201   -1.1065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL448302

>  <PubChem CID>
57378926

>  <Formula>
C28H26ClF3N6O2

>  <Molecular Weight>
571.001000

>  <IUPAC Name>
3-but-2-ynyl-6-(pyrazolo[1,5-a]pyridine-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=NN4C=CC=CC4=C3)N=C1NC(C)C5=CC=C(C=C5)C(F)(F)F.Cl

>  <Isomeric SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=NN4C=CC=CC4=C3)N=C1N[C@@H](C)C5=CC=C(C=C5)C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C28H25F3N6O2.ClH/c1-3-4-13-36-25(38)22-17-35(26(39)24-16-21-7-5-6-14-37(21)34-24)15-12-23(22)33-27(36)32-18(2)19-8-10-20(11-9-19)28(29,30)31;/h5-11,14,16,18H,12-13,15,17H2,1-2H3,(H,32,33);1H/t18-;/m0./s1

>  <InChI Key>
HRCWRLGOKBAQTR-FERBBOLQSA-N

