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GSK2837808A 50mg

CAT: 0628-A20321-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20321-50Size:50 mg
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CAS Number
1445879-21-9

Chemical Information

3-((3-(N-Cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-(3,5-difluorophenoxy)benzoic acid
CAS Number1445879-21-9
PubChem CID71533725
IUPAC Name3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoic acid
Molecular FormulaC31H25F2N5O7S
Molecular Weight649.6
XLogP5.6
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1140
SMILES
COC1=NC(=NC=C1C2=CC3=NC=C(C(=C3C=C2)NC4=CC(=CC(=C4)C(=O)O)OC5=CC(=CC(=C5)F)F)S(=O)(=O)NC6CC6)OC
InChI
InChI=1S/C31H25F2N5O7S/c1-43-29-25(14-35-31(37-29)44-2)16-3-6-24-26(9-16)34-15-27(46(41,42)38-20-4-5-20)28(24)36-21-7-17(30(39)40)8-22(13-21)45-23-11-18(32)10-19(33)12-23/h3,6-15,20,38H,4-5H2,1-2H3,(H,34,36)(H,39,40)
InChIKey
RZBCPMYJIARMGV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((3-(N-Cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl)amino)-5-(3,5-difluorophenoxy)benzoic acid
CAS: 1445879-21-9
CID: 71533725
Formula: C31H25F2N5O7S
MW: 649.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.6
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass649.14427565
Monoisotopic Mass649.14427565
Topological Polar Surface Area170 Ų
Heavy Atom Count46
Formal Charge0
Complexity1140
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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