Mrv1652310201623292D          

 40 45  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    3.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    3.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    4.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    5.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709    5.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944    3.8459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    5.5154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148    4.5715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567    6.2012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    5.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12154

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(N=CC=C1C(=O)N1CCC(CC1)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

> <INCHI_KEY>
KTBSXLIQKWEBRB-UHFFFAOYSA-N

> <FORMULA>
C26H23F4N9O

> <MOLECULAR_WEIGHT>
553.526

> <EXACT_MASS>
553.196169049

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98280613885771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)azetidin-3-yl)acetonitrile

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.8770987429999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893643695065357

> <JCHEM_PKA_STRONGEST_BASIC>
6.6843432550040225

> <JCHEM_POLAR_SURFACE_AREA>
119.62

> <JCHEM_REFRACTIVITY>
146.85619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-{1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl}-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)azetidin-3-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12154

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Itacitinib

> <SYNONYMS>
Itacitinib

> <SALTS>
Itacitinib adipate

$$$$