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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H34N2O3.C2HF3O2
Molecular Weight 536.5831
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of A-349821

SMILES

OC(=O)C(F)(F)F.C[C@@H]1CC[C@@H](C)N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCOCC4

InChI

InChIKey=OHBFCJRSEWUPBT-MUCZFFFMSA-N
InChI=1S/C26H34N2O3.C2HF3O2/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27;3-2(4,5)1(6)7/h6-13,20-21H,3-5,14-19H2,1-2H3;(H,6,7)/t20-,21-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C2HF3O2
Molecular Weight 114.0233
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C26H34N2O3
Molecular Weight 422.5598
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

PubMed

TitleDatePubMed
Discovery and characterization of 6-{4-[3-(R)-2-methylpyrrolidin-1-yl)propoxy]phenyl}-2H-pyridazin-3-one (CEP-26401, irdabisant): a potent, selective histamine H3 receptor inverse agonist.
2011 Jul 14
Substance Class Chemical
Created
by admin
on Mon Mar 31 22:10:52 GMT 2025
Edited
by admin
on Mon Mar 31 22:10:52 GMT 2025
Record UNII
5O2BWE72H6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
A-349821
Common Name English
A-349,821
Preferred Name English
METHANONE, (4'-(3-((2R,5R)-2,5-DIMETHYL-1-PYRROLIDINYL)PROPOXY)(1,1'-BIPHENYL)-4-YL)-4-MORPHOLINYL-, 2,2,2-TRIFLUOROACETATE (1:1)
Systematic Name English
MORPHOLINE, 4-((4'-(3-((2R,5R)-2,5-DIMETHYL-1-PYRROLIDINYL)PROPOXY)(1,1'-BIPHENYL)-4-YL)CARBONYL)-, MONO(TRIFLUOROACETATE)
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID001027574
Created by admin on Mon Mar 31 22:10:52 GMT 2025 , Edited by admin on Mon Mar 31 22:10:52 GMT 2025
PRIMARY
FDA UNII
5O2BWE72H6
Created by admin on Mon Mar 31 22:10:52 GMT 2025 , Edited by admin on Mon Mar 31 22:10:52 GMT 2025
PRIMARY
CAS
556835-30-4
Created by admin on Mon Mar 31 22:10:52 GMT 2025 , Edited by admin on Mon Mar 31 22:10:52 GMT 2025
PRIMARY
PUBCHEM
71587762
Created by admin on Mon Mar 31 22:10:52 GMT 2025 , Edited by admin on Mon Mar 31 22:10:52 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
TARGET -> INHIBITOR
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ACTIVE MOIETY