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Dabrafenib carboxylic acid

CAT: 0013-GTR19268448-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268448-01Size:50 mg
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Description
Dabrafenibcarboxylic acid is the carboxylated metabolite of Dabrafenib.
CAS Number
1195873-54-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=C (O) C (C1=NC (=C (S1) C=2N=C (N=CC2) N) C3=CC=CC (NS (=O) (=O) C=4C (F) =CC=CC4F) =C3F) (C) C
Molecular Formula
C23H18F3N5O4S2
Molecular Weight
549.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carboxy darafenib
CAS Number1195873-54-1
PubChem CID57989831
IUPAC Name2-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-2-methylpropanoic acid
Molecular FormulaC23H18F3N5O4S2
Molecular Weight549.5
XLogP3.5
Topological Polar Surface Area185
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity917
SMILES
CC(C)(C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F)C(=O)O
InChI
InChI=1S/C23H18F3N5O4S2/c1-23(2,21(32)33)20-30-17(18(36-20)15-9-10-28-22(27)29-15)11-5-3-8-14(16(11)26)31-37(34,35)19-12(24)6-4-7-13(19)25/h3-10,31H,1-2H3,(H,32,33)(H2,27,28,29)
InChIKey
HYPIMGBMLINCMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carboxy darafenib
CAS: 1195873-54-1
CID: 57989831
Formula: C23H18F3N5O4S2
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass549.07523091
Monoisotopic Mass549.07523091
Topological Polar Surface Area185 Ų
Heavy Atom Count37
Formal Charge0
Complexity917
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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