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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H24F2N2O9
Molecular Weight 510.4415
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-6-(((5S,6S,9R)-6-(2,3-DIFLUOROPHENYL)-9-HYDROXY-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-5-YL)CARBAMOYLOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)N[C@H]2[C@@H](CC[C@@H](O)C3=C2C=CC=N3)C4=CC=CC(F)=C4F)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=YBHLYDLCPHLEFJ-DHYCUIMNSA-N
InChI=1S/C23H24F2N2O9/c24-12-5-1-3-9(14(12)25)10-6-7-13(28)16-11(4-2-8-26-16)15(10)27-23(34)36-22-19(31)17(29)18(30)20(35-22)21(32)33/h1-5,8,10,13,15,17-20,22,28-31H,6-7H2,(H,27,34)(H,32,33)/t10-,13+,15-,17-,18-,19+,20-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H24F2N2O9
Molecular Weight 510.4415
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:36:25 GMT 2023
Edited
by admin
on Sat Dec 16 16:36:25 GMT 2023
Record UNII
PE7B0Q417N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-(((5S,6S,9R)-6-(2,3-DIFLUOROPHENYL)-9-HYDROXY-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(B)PYRIDIN-5-YL)CARBAMOYLOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
RIMEGEPANT METABOLITE M31
Common Name English
Code System Code Type Description
FDA UNII
PE7B0Q417N
Created by admin on Sat Dec 16 16:36:25 GMT 2023 , Edited by admin on Sat Dec 16 16:36:25 GMT 2023
PRIMARY
PUBCHEM
154584833
Created by admin on Sat Dec 16 16:36:25 GMT 2023 , Edited by admin on Sat Dec 16 16:36:25 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE