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Isavuconazole 100mg

CAT: 0628-A15783-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15783-100Size:100 mg
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CAS Number
241479-67-4

Chemical Information

Isavuconazole

Isavuconazole is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an orphan drug, an ergosterol biosynthesis inhibitor and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a nitrile, a tertiary alcohol, a member of 1,3-thiazoles, a difluorobenzene, a conazole antifungal drug and a triazole antifungal drug.

CAS Number241479-67-4
PubChem CID6918485
IUPAC Name4-[2-[(2R,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+/m0/s1
InChIKey
DDFOUSQFMYRUQK-RCDICMHDSA-N
Chemical Structure
2D Structure
2D structure of Isavuconazole
CAS: 241479-67-4
CID: 6918485
Formula: C22H17F2N5OS
MW: 437.5
Interactive 3D Structure
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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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