Mrv1909 03012320152D          

 42 46  0  0  0  0            999 V2000
    2.8334   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.1509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    4.3865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    4.6884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    3.2595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17570

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC2=NC=C(C(OC3=CC=CC4=C3C(=O)N(C)C4)=N2)C(F)(F)F)C=C(F)C(=C1)C(=O)NC1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36)

> <INCHI_KEY>
ULMMVBPTWVRPSI-UHFFFAOYSA-N

> <FORMULA>
C28H28F4N6O4

> <MOLECULAR_WEIGHT>
588.564

> <EXACT_MASS>
588.210816058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.01317694441284

> <JCHEM_AVERAGE_POLARIZABILITY>
57.459626051912565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-5-methoxy-4-({4-[(2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N-(1-methylpiperidin-4-yl)benzamide

> <JCHEM_LOGP>
3.2764133326666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.602385272360648

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.836498020172918

> <JCHEM_PKA_STRONGEST_BASIC>
8.499612681286264

> <JCHEM_POLAR_SURFACE_AREA>
108.92000000000002

> <JCHEM_REFRACTIVITY>
147.21469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoro-5-methoxy-4-({4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N-(1-methylpiperidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17570

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ifebemtinib

> <SYNONYMS>
Ifebemtinib

$$$$