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Cobimetinib (racemate)

CAT: 0607-A3322-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0607-A3322-2Size:2 mg
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Description
Selective MEK inhibitor
CAS Number
934662-91-6
Product Name Alternative
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
Sequence
GDC-0973 racemate;XL-518;GDC 0973;XL 518;GDC0973;XL518
Field of Research
MAPK Signaling MEK1 2
Purity
0.98
Solubility
Soluble in DMSO
Smiles
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
Molecular Formula
C21H21F3IN3O2
Molecular Weight
531.31
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Cobimetinib (racemate)
CAS Number934662-91-6
PubChem CID51038893
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
Molecular FormulaC21H21F3IN3O2
Molecular Weight531.3
XLogP3.9
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity624
SMILES
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
InChIKey
BSMCAPRUBJMWDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cobimetinib (racemate)
CAS: 934662-91-6
CID: 51038893
Formula: C21H21F3IN3O2
MW: 531.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.3
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass531.06306
Monoisotopic Mass531.06306
Topological Polar Surface Area64.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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