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Isavuconazole Impurity E

CAT: 1299-RM-I192205-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I192205-02Size:25 mg
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CAS Number
1176988-44-5
Synonyms
4- (2- ((2S,3R) -3- (2,5-difluorophenyl) -3-hydroxy-4- (1H-1,2,4-triazol-1-yl) butan-2-yl) thiazol-4-yl) benzonitrile
Molecular Formula
C22H17F2N5OS
Molecular Weight
437.47
Target Alternative Name
Isavuconazole
Product Name Synonym
4- (2- ((2S,3R) -3- (2,5-difluorophenyl) -3-hydroxy-4- (1H-1,2,4-triazol-1-yl) butan-2-yl) thiazol-4-yl) benzonitrile

Chemical Information

Isavuconazole Impurity 24
CAS Number1176988-44-5
PubChem CID9932792
IUPAC Name4-[2-[(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
Molecular FormulaC22H17F2N5OS
Molecular Weight437.5
XLogP3.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity657
SMILES
C[C@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
InChI
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22-/m1/s1
InChIKey
DDFOUSQFMYRUQK-JLCFBVMHSA-N
Chemical Structure
2D Structure
2D structure of Isavuconazole Impurity 24
CAS: 1176988-44-5
CID: 9932792
Formula: C22H17F2N5OS
MW: 437.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass437.11218768
Monoisotopic Mass437.11218768
Topological Polar Surface Area116 Ų
Heavy Atom Count31
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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