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JAK-IN-5 1mg

CAT: 0628-A19792-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19792-1Size:1 mg
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CAS Number
2096999-92-5

Chemical Information

Jak-IN-5
CAS Number2096999-92-5
PubChem CID137226770
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(1-methylpiperidin-4-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
Molecular FormulaC27H31FN6O
Molecular Weight474.6
XLogP4.1
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity722
SMILES
CCC1=CC(=C(C=C1C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN(CC5)C6CCN(CC6)C)F)O
InChI
InChI=1S/C27H31FN6O/c1-3-16-13-25(35)21(28)14-20(16)17-4-5-19-23(12-17)31-32-26(19)27-29-22-8-11-34(15-24(22)30-27)18-6-9-33(2)10-7-18/h4-5,12-14,18,35H,3,6-11,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
YEGFDJOAFMPJSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jak-IN-5
CAS: 2096999-92-5
CID: 137226770
Formula: C27H31FN6O
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass474.25433780
Monoisotopic Mass474.25433780
Topological Polar Surface Area84.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity722
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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