U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula 2C23H24F2N6O.C2H2O4
Molecular Weight 966.981
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of Boditrectinib hemi-oxalate

SMILES

OC(=O)C(O)=O.FC1=CC=C(F)C(=C1)[C@H]2CCCN2C3=NC4=C(\C=C\C(=O)N5CCNCC5)C=NN4C=C3.FC6=CC=C(F)C(=C6)[C@H]7CCCN7C8=NC9=C(\C=C\C(=O)N%10CCNCC%10)C=NN9C=C8

InChI

InChIKey=DPNVCCBHFZONIN-KUTDAMNUSA-N
InChI=1S/2C23H24F2N6O.C2H2O4/c2*24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29;3-1(4)2(5)6/h2*3-7,11,14-15,20,26H,1-2,8-10,12-13H2;(H,3,4)(H,5,6)/b2*6-3+;/t2*20-;/m11./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Boditrectinib hemi-oxalate
Common Name English
AUM601 hemi-oxalate
Code English
AUM-601 hemi-oxalate
Code English
2-Propen-1-one, 3-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(1-piperazinyl)-, ethanedioate (2:1), (2E)-
Systematic Name English
NOV1601 hemi-oxalate
Code English
CHC2014 hemi-oxalate
Code English
2-Propen-1-one, 3-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(1-piperazinyl)-, (2E)-, hemi-oxalate
Systematic Name English
NOV-1601 hemi-oxalate
Code English
HL5101 hemi-oxalate
Code English
(R,E)-3-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-one hemi-oxalate
Systematic Name English
HL-5101 hemi-oxalate
Code English
CHC-2014 hemi-oxalate
Code English
Classification Tree Code System Code
FDA ORPHAN DRUG 894622
Created by admin on Sat Dec 16 19:22:27 GMT 2023 , Edited by admin on Sat Dec 16 19:22:27 GMT 2023
Code System Code Type Description
FDA UNII
P3TD57J553
Created by admin on Sat Dec 16 19:22:27 GMT 2023 , Edited by admin on Sat Dec 16 19:22:27 GMT 2023
PRIMARY
CAS
2750540-45-3
Created by admin on Sat Dec 16 19:22:27 GMT 2023 , Edited by admin on Sat Dec 16 19:22:27 GMT 2023
PRIMARY
PUBCHEM
166177265
Created by admin on Sat Dec 16 19:22:27 GMT 2023 , Edited by admin on Sat Dec 16 19:22:27 GMT 2023
PRIMARY