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JTK-853

CAT: 0926-ENB38909-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-ENB38909-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
954389-09-4
Smiles
C1CC1C2=NC=C3C (=N2) N=C (S3) N4CCN (C (C4) C (=O) NCC5=CC (=C (C=C5) OC (F) (F) F) F) S (=O) (=O) C6=CC=C (C=C6) C (F) (F) F
Molecular Formula
C28H23F7N6O4S2
Molecular Weight
704.6 g/mol
Controlled
No

Chemical Information

Jtk-853

JTK-853 has been used in trials studying the treatment of Hepatitis C Virus Infection, Response to Therapy of.

CAS Number954389-09-4
PubChem CID57519700
IUPAC Name(2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
Molecular FormulaC28H23F7N6O4S2
Molecular Weight704.6
XLogP5.7
Topological Polar Surface Area154
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity1220
SMILES
C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN([C@H](C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
InChIKey
JQLOVYLALGSISI-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of Jtk-853
CAS: 954389-09-4
CID: 57519700
Formula: C28H23F7N6O4S2
MW: 704.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.6
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass704.11104272
Monoisotopic Mass704.11104272
Topological Polar Surface Area154 Ų
Heavy Atom Count47
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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