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Hydroxy dabrafenib

CAT: 0926-VXB76777-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VXB76777-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1195767-77-1
Smiles
CC (C) (C) OC (=O) NC1CCC (CC1) NC (=O) C2CCCC2
Molecular Formula
C23H20F3N5O3S2
Molecular Weight
535.60 g/mol
Controlled
No

Chemical Information

Hydroxy dabrafenib
CAS Number1195767-77-1
PubChem CID57989740
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
Molecular FormulaC23H20F3N5O3S2
Molecular Weight535.6
XLogP3.6
Topological Polar Surface Area168
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity841
SMILES
CC(C)(CO)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F
InChI
InChI=1S/C23H20F3N5O3S2/c1-23(2,11-32)21-30-18(19(35-21)16-9-10-28-22(27)29-16)12-5-3-8-15(17(12)26)31-36(33,34)20-13(24)6-4-7-14(20)25/h3-10,31-32H,11H2,1-2H3,(H2,27,28,29)
InChIKey
XUORVRVRUPDXCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hydroxy dabrafenib
CAS: 1195767-77-1
CID: 57989740
Formula: C23H20F3N5O3S2
MW: 535.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.6
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass535.09596635
Monoisotopic Mass535.09596635
Topological Polar Surface Area168 Ų
Heavy Atom Count36
Formal Charge0
Complexity841
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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