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Compound TYD-02596

CAT: 0013-GTR19280464-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280464-02Size:5 mg
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Description
Compound TYD-02596, with CAS No. 333425-29-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound TYD-02596 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
333425-29-9
Purity
99.75% (May vary between batches)
Notes
For research use only.

Chemical Information

3,4-dihydroisoquinolin-2(1H)-yl[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CAS Number333425-29-9
PubChem CID1140756
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
Molecular FormulaC24H19F3N4O2
Molecular Weight452.4
XLogP3.9
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity708
SMILES
COC1=CC=CC(=C1)C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C24H19F3N4O2/c1-33-18-8-4-7-16(11-18)20-12-21(24(25,26)27)31-22(29-20)19(13-28-31)23(32)30-10-9-15-5-2-3-6-17(15)14-30/h2-8,11-13H,9-10,14H2,1H3
InChIKey
UHANBQZQNWYWJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-dihydroisoquinolin-2(1H)-yl[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CAS: 333425-29-9
CID: 1140756
Formula: C24H19F3N4O2
MW: 452.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass452.14601035
Monoisotopic Mass452.14601035
Topological Polar Surface Area59.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity708
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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