Itacitinib adipateProduct ingredient for Itacitinib
- Name
- Itacitinib adipate
- Drug Entry
- Itacitinib
Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others.
- Accession Number
- DBSALT003278
- Structure
Structure for Itacitinib adipate (DBSALT003278)
- Synonyms
- 2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-l-yl)-1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-yl)acetonitrile adipate / HEXANEDIOIC ACID, COMPD. WITH 1-(1-((3-FLUORO-2-(TRIFLUOROMETHYL)-4-PYRIDINYL)CARBONYL)-4-PIPERIDINYL)-3-(4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL)-3-AZETIDINEACETONITRILE (1:1) / INCB-039110 ADIPATE / INCB039110 ADIPATE
- UNII
- XZG407XE0Y
- CAS Number
- 1334302-63-4
- Weight
- Average: 699.668
Monoisotopic: 699.254077851 - Chemical Formula
- C32H33F4N9O5
- InChI Key
- CEGWJIQFBNFMHQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H23F4N9O.C6H10O4/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;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10)
- IUPAC Name
- 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; hexanedioic acid
- SMILES
- OC(=O)CCCCC(O)=O.FC1=C(C=CN=C1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)N1C=C(C=N1)C1=NC=NC2=C1C=CN2
- External Links
- ChemSpider
- 44210452
- ChEMBL
- CHEMBL3707409
- Predicted Properties
Property Value Source logP 1.88 Chemaxon pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) 6.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.62 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 146.86 m3·mol-1 Chemaxon Polarizability 53.11 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon