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Emzeltrectinib

CAT: 0013-GTR19210242-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210242-03Size:100 mg
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Description
Emzeltrectinib
CAS Number
2223678-97-3
Field of Research
Signal Transduction
Smiles
FC1=C ([C@@H]2N (C[C@@H] (F) C2) C3=NC=4N (C=C3) N=C (N) C4C (N) =O) C=C (F) C=C1
Molecular Formula
C17H15F3N6O
Molecular Weight
376.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Emzeltrectinib

Emzeltrectinib is a small molecule drug. The usage of the INN stem '-trectinib' in the name indicates that Emzeltrectinib is a tropomyosin receptor kinase (TRK) inhibitor. Emzeltrectinib has a monoisotopic molecular weight of 376.13 Da.

CAS Number2223678-97-3
PubChem CID134480550
IUPAC Name2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC17H15F3N6O
Molecular Weight376.34
XLogP2.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity571
SMILES
C1[C@@H](CN([C@H]1C2=C(C=CC(=C2)F)F)C3=NC4=C(C(=NN4C=C3)N)C(=O)N)F
InChI
InChI=1S/C17H15F3N6O/c18-8-1-2-11(20)10(5-8)12-6-9(19)7-25(12)13-3-4-26-17(23-13)14(16(22)27)15(21)24-26/h1-5,9,12H,6-7H2,(H2,21,24)(H2,22,27)/t9-,12+/m0/s1
InChIKey
YFTARXQOKASKBW-JOYOIKCWSA-N
Chemical Structure
2D Structure
2D structure of Emzeltrectinib
CAS: 2223678-97-3
CID: 134480550
Formula: C17H15F3N6O
MW: 376.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.34
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass376.12594361
Monoisotopic Mass376.12594361
Topological Polar Surface Area103 Ų
Heavy Atom Count27
Formal Charge0
Complexity571
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-152840-01Emzeltrectinib

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