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Larotrectinib Enantiomer Impurity

CAT: 1596-AR-L06584-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-L06584-01Size:10 Units
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CAS Number
2409590-08-3
Synonyms
(R) -N- (5- ((S) -2- (2,5-difluorophenyl) pyrrolidin-1-yl) pyrazolo[1,5-a]pyrimidin-3-yl) -3-hydroxypyrrolidine-1-carboxamide
Molecular Formula
C21H22F2N6O2
Molecular Weight
428.44
API Name
Larotrectinib

Chemical Information

(R)-N-(5-((S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide
CAS Number2409590-08-3
PubChem CID121333495
IUPAC Name(3R)-N-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
Molecular FormulaC21H22F2N6O2
Molecular Weight428.4
XLogP1.7
Topological Polar Surface Area86
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity659
SMILES
C1C[C@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@H](C4)O)C5=C(C=CC(=C5)F)F
InChI
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m1/s1
InChIKey
NYNZQNWKBKUAII-KDOFPFPSSA-N
Chemical Structure
2D Structure
2D structure of (R)-N-(5-((S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxypyrrolidine-1-carboxamide
CAS: 2409590-08-3
CID: 121333495
Formula: C21H22F2N6O2
MW: 428.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight428.4
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass428.17723029
Monoisotopic Mass428.17723029
Topological Polar Surface Area86 Ų
Heavy Atom Count31
Formal Charge0
Complexity659
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