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Itacitinib

CAT: 0127-BUP12909-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12909-04Size:50 mg
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CAS Number
1334298-90-6
Synonyms
INCB39110, INCB039110
Purity
=95%
Smiles
Fc1c(ccnc1C(F)(F)F)C(=O)N1CCC(CC1)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12

Chemical Information

Itacitinib

Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others.

CAS Number1334298-90-6
PubChem CID53380437
IUPAC Name2-[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
Molecular FormulaC26H23F4N9O
Molecular Weight553.5
XLogP1.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity977
SMILES
C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F
InChI
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)
InChIKey
KTBSXLIQKWEBRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itacitinib
CAS: 1334298-90-6
CID: 53380437
Formula: C26H23F4N9O
MW: 553.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.5
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass553.19616904
Monoisotopic Mass553.19616904
Topological Polar Surface Area120 Ų
Heavy Atom Count40
Formal Charge0
Complexity977
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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