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

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H19Cl2F3N6O3
Molecular Weight 543.326
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PECAVAPTAN

SMILES

C[C@H](O)C1=NC(CN2N=C(N(C[C@H](O)C(F)(F)F)C2=O)C3=CC=C(Cl)C=C3)=NN1C4=CC(Cl)=CC=C4

InChI

InChIKey=AZXOTZCWQDJCLY-SJCJKPOMSA-N
InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H19Cl2F3N6O3
Molecular Weight 543.326
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:05:03 GMT 2023
Edited
by admin
on Sat Dec 16 15:05:03 GMT 2023
Record UNII
44Q500OSL4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PECAVAPTAN
INN  
Official Name English
3H-1,2,4-TRIAZOL-3-ONE, 5-(4-CHLOROPHENYL)-2-((1-(3-CHLOROPHENYL)-5-((1S)-1-HYDROXYETHYL)-1H-1,2,4-TRIAZOL-3-YL)METHYL)-2,4-DIHYDRO-4-((2S)-3,3,3-TRIFLUORO-2-HYDROXYPROPYL)-
Systematic Name English
BAY 1753011
Code English
Pecavaptan [WHO-DD]
Common Name English
BAY-1753011
Code English
5-(4-CHLOROPHENYL)-2-((1-(3-CHLOROPHENYL)-5-((1S)-1-HYDROXYETHYL)-1H-1,2,4-TRIAZOL-3-YL)METHYL)-4-((2S)-3,3,3-TRIFLUORO-2-HYDROXYPROPYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
Systematic Name English
pecavaptan [INN]
Common Name English
Code System Code Type Description
NCI_THESAURUS
C166718
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
FDA UNII
44Q500OSL4
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
INN
10934
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
CAS
1914998-56-3
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
PUBCHEM
121301508
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
SMS_ID
300000005944
Created by admin on Sat Dec 16 15:05:03 GMT 2023 , Edited by admin on Sat Dec 16 15:05:03 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY