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PF-04929113 Mesylate

CAT: 0127-BUP09610-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09610-01Size:5 mg
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CAS Number
1173111-67-5
Synonyms
PF-04929113 (Mesylate), SNX-5422 Mesylate
Purity
=98%
Smiles
CS(O)(=O)=O.CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](CC3)OC(=O)CN)c2)C(F)(F)F)C(=O)C1

Chemical Information

SNX-5422 mesylate

See also: SNX-5422 Mesylate (annotation moved to).

CAS Number1173111-67-5
PubChem CID44195570
IUPAC Name[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid
Molecular FormulaC26H34F3N5O7S
Molecular Weight617.6
Topological Polar Surface Area205
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity969
SMILES
CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)OC(=O)CN)C(F)(F)F)C.CS(=O)(=O)O
InChI
InChI=1S/C25H30F3N5O4.CH4O3S/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29;1-5(2,3)4/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36);1H3,(H,2,3,4)
InChIKey
NVGFSTMGRRADRG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SNX-5422 mesylate
CAS: 1173111-67-5
CID: 44195570
Formula: C26H34F3N5O7S
MW: 617.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass617.21310410
Monoisotopic Mass617.21310410
Topological Polar Surface Area205 Ų
Heavy Atom Count42
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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