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Plx8394

CAS No.:
1393466-87-9
Catalog Number:
AG009CJQ
Molecular Formula:
C25H21F3N6O3S
Molecular Weight:
542.5328
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Product Description
Catalog Number:
AG009CJQ
Chemical Name:
Plx8394
CAS Number:
1393466-87-9
Molecular Formula:
C25H21F3N6O3S
Molecular Weight:
542.5328
MDL Number:
MFCD29472263
IUPAC Name:
(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
InChI:
InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
InChI Key:
YYACLQUDUDXAPA-MRXNPFEDSA-N
SMILES:
F[C@@H]1CCN(C1)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cnc(nc1)C1CC1)F
UNII:
J2L7Z273SG
Properties
Complexity:
976  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
542.135g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
542.537g/mol
Monoisotopic Mass:
542.135g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
RAF inhibitors that evade paradoxical MAPK pathway activation. Nature 20151022
Proteins in the luminal fluid from the bovine oviduct. Journal of reproduction and fertility 19751101
Properties