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Ensitrelvir

CAT: 0127-BUP11116-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11116-01Size:10 mg
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CAS Number
2647530-73-0
Synonyms
S-217622
Purity
=98%
Smiles
Cn1nc(cc(c(/N=C(\NC(N2Cc3nn(C)cn3)=O)/N(Cc(cc(c(F)c3)F)c3F)C2=O)c2)Cl)c2c1

Chemical Information

Ensitrelvir

Ensitrelvir is under investigation in clinical trial NCT05605093 (Strategies and Treatments for Respiratory Infections & Viral Emergencies (STRIVE): Shionogi Protease Inhibitor (Ensitrelvir)).

CAS Number2647530-73-0
PubChem CID162533924
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
Molecular FormulaC22H17ClF3N9O2
Molecular Weight531.9
XLogP2.5
Topological Polar Surface Area114
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity919
SMILES
CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C
InChI
InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
InChIKey
QMPBBNUOBOFBFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ensitrelvir
CAS: 2647530-73-0
CID: 162533924
Formula: C22H17ClF3N9O2
MW: 531.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.9
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass531.1145830
Monoisotopic Mass531.1145830
Topological Polar Surface Area114 Ų
Heavy Atom Count37
Formal Charge0
Complexity919
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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