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APS6-45

CAT: 0607-BA5790-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5790-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2188236-41-9
Form
A solid
Molecular Formula
C23H16F8N4O3
Molecular Weight
548.39
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

4-(4-(3-(2-fluoro-5-(perfluoropropan-2-yl)phenyl)ureido)phenoxy)-N-methylpicolinamide
CAS Number2188236-41-9
PubChem CID131953288
IUPAC Name4-[4-[[2-fluoro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
Molecular FormulaC23H16F8N4O3
Molecular Weight548.4
XLogP4.9
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity805
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(C(F)(F)F)(C(F)(F)F)F)F
InChI
InChI=1S/C23H16F8N4O3/c1-32-19(36)18-11-15(8-9-33-18)38-14-5-3-13(4-6-14)34-20(37)35-17-10-12(2-7-16(17)24)21(25,22(26,27)28)23(29,30)31/h2-11H,1H3,(H,32,36)(H2,34,35,37)
InChIKey
MVUPJRHPAMCBQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(3-(2-fluoro-5-(perfluoropropan-2-yl)phenyl)ureido)phenoxy)-N-methylpicolinamide
CAS: 2188236-41-9
CID: 131953288
Formula: C23H16F8N4O3
MW: 548.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.4
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass548.10946568
Monoisotopic Mass548.10946568
Topological Polar Surface Area92.4 Ų
Heavy Atom Count38
Formal Charge0
Complexity805
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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