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STAT3-IN-25

CAT: 0607-BA6402-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6402-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2591440-75-2
Form
A solid
Molecular Formula
C36H29F6N7O4
Molecular Weight
737.65
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Stat3-IN-25
CAS Number2591440-75-2
PubChem CID155591495
IUPAC Name[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
Molecular FormulaC36H29F6N7O4
Molecular Weight737.6
XLogP6.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1200
SMILES
CN1C(=CC2=C1C=C(C=C2)OC3=NC=C(N=C3)C4=NC(=NO4)C5=CC=C(C=C5)C(F)(F)F)C(=O)N6CCN(CC6)CC7=CC=C(C=C7)OCC(F)(F)F
InChI
InChI=1S/C36H29F6N7O4/c1-47-29-17-27(52-31-19-43-28(18-44-31)33-45-32(46-53-33)23-4-7-25(8-5-23)36(40,41)42)11-6-24(29)16-30(47)34(50)49-14-12-48(13-15-49)20-22-2-9-26(10-3-22)51-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3
InChIKey
COKWXQBCDDVOQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Stat3-IN-25
CAS: 2591440-75-2
CID: 155591495
Formula: C36H29F6N7O4
MW: 737.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight737.6
XLogP36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass737.21852140
Monoisotopic Mass737.21852140
Topological Polar Surface Area112 Ų
Heavy Atom Count53
Formal Charge0
Complexity1200
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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