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

Details

Stereochemistry ACHIRAL
Molecular Formula C18H11F3N5O2.C5H14NO
Molecular Weight 490.4782
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-(2,2-DIFLUOROETHYL)-4-(6-FLUORO-3-OXO-1,3-DIHYDROPYRAZOLO(4,3-C)CINNOLIN-2-YL)-BENZAMIDE CHOLINE

SMILES

C[N+](C)(C)CCO.FC(F)CNC(=O)C1=CC=C(C=C1)N2[N-]C3=C(N=NC4=C(F)C=CC=C34)C2=O

InChI

InChIKey=OGQHNAQGYROTCZ-UHFFFAOYSA-M
InChI=1S/C18H12F3N5O2.C5H14NO/c19-12-3-1-2-11-14(12)23-24-16-15(11)25-26(18(16)28)10-6-4-9(5-7-10)17(27)22-8-13(20)21;1-6(2,3)4-5-7/h1-7,13H,8H2,(H2,22,23,25,27,28);7H,4-5H2,1-3H3/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C5H14NO
Molecular Weight 104.1708
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C18H11F3N5O2
Molecular Weight 386.3074
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:20:41 GMT 2023
Edited
by admin
on Sat Dec 16 18:20:41 GMT 2023
Record UNII
N49NT4J7NX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-(2,2-DIFLUOROETHYL)-4-(6-FLUORO-3-OXO-1,3-DIHYDROPYRAZOLO(4,3-C)CINNOLIN-2-YL)-BENZAMIDE CHOLINE
Systematic Name English
ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, COMPD. WITH N-(2,2-DIFLUOROETHYL)-4-(6-FLUORO-3-HYDROXY-2H-PYRAZOLO(4,3-C)CINNOLIN-2-YL)BENZAMIDE (1:1)
Systematic Name English
N-(2,2-DIFLUOROETHYL)-4-(6-FLUORO-3-OXO-1,3-DIHYDROPYRAZOLO(4,3-C)CINNOLIN-2-YL)-BENZAMIDE CHOLINE SALT
Systematic Name English
Code System Code Type Description
FDA UNII
N49NT4J7NX
Created by admin on Sat Dec 16 18:20:42 GMT 2023 , Edited by admin on Sat Dec 16 18:20:42 GMT 2023
PRIMARY
CAS
947254-10-6
Created by admin on Sat Dec 16 18:20:42 GMT 2023 , Edited by admin on Sat Dec 16 18:20:42 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE