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TrkA-IN-4

CAT: 0607-BA8584-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8584-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3026111-74-7
Form
A solid
Molecular Formula
C27H21F3N4O5
Molecular Weight
538.47
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

TrkA-IN-4
CAS Number3026111-74-7
PubChem CID166176997
IUPAC Nameacetyloxymethyl 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
Molecular FormulaC27H21F3N4O5
Molecular Weight538.5
XLogP4
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity869
SMILES
CC(=O)OCOC(=O)C1=CC(=C(N=C1)C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)C(F)(F)F)C4=NN(C=C4)C
InChI
InChI=1S/C27H21F3N4O5/c1-16(35)38-15-39-26(37)19-13-23(24(31-14-19)17-6-4-3-5-7-17)32-25(36)18-8-9-21(27(28,29)30)20(12-18)22-10-11-34(2)33-22/h3-14H,15H2,1-2H3,(H,32,36)
InChIKey
FMICUWJKVYFTRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TrkA-IN-4
CAS: 3026111-74-7
CID: 166176997
Formula: C27H21F3N4O5
MW: 538.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass538.14640427
Monoisotopic Mass538.14640427
Topological Polar Surface Area112 Ų
Heavy Atom Count39
Formal Charge0
Complexity869
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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