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1195765-45-7 molecular structure
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N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

ChemBase ID: 312749
Molecular Formular: C23H20F3N5O2S2
Molecular Mass: 519.5624096
Monoisotopic Mass: 519.10105157
SMILES and InChIs

SMILES:
c1(c(cccc1F)F)S(=O)(=O)Nc1c(c(ccc1)c1nc(sc1c1nc(ncc1)N)C(C)(C)C)F
Canonical SMILES:
Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C
InChI:
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
InChIKey:
BFSMGDJOXZAERB-UHFFFAOYSA-N

Cite this record

CBID:312749 http://www.chembase.cn/molecule-312749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide
IUPAC Traditional name
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
Synonyms
Dabrafenib (GSK2118436)
CAS Number
1195765-45-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2807 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.156412  H Acceptors
H Donor LogD (pH = 5.5) 5.450163 
LogD (pH = 7.4) 5.099027  Log P 5.459618 
Molar Refractivity 127.5141 cm3 Polarizability 50.579258 Å3
Polar Surface Area 110.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Raf expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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