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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H29F3IN3O8
Molecular Weight 707.4341
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-6-(1-(3,4-DIFLUORO-2-(2-FLUORO-4-IODO-ANILINO)BENZOYL)-3-((2S)-2-PIPERIDYL)AZETIDIN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

[H][C@]1(CCCCN1)C2(CN(C2)C(=O)C3=C(NC4=CC=C(I)C=C4F)C(F)=C(F)C=C3)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=BBXZZGTYQBCWCM-FWASUNJRSA-N
InChI=1S/C27H29F3IN3O8/c28-14-6-5-13(19(18(14)30)33-16-7-4-12(31)9-15(16)29)24(38)34-10-27(11-34,17-3-1-2-8-32-17)42-26-22(37)20(35)21(36)23(41-26)25(39)40/h4-7,9,17,20-23,26,32-33,35-37H,1-3,8,10-11H2,(H,39,40)/t17-,20-,21-,22+,23-,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H29F3IN3O8
Molecular Weight 707.4341
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:54:20 UTC 2023
Edited
by admin
on Sat Dec 16 13:54:20 UTC 2023
Record UNII
2LN825UA70
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-(1-(3,4-DIFLUORO-2-(2-FLUORO-4-IODO-ANILINO)BENZOYL)-3-((2S)-2-PIPERIDYL)AZETIDIN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
COBIMETINIB METABOLITE M15
Common Name English
Code System Code Type Description
FDA UNII
2LN825UA70
Created by admin on Sat Dec 16 13:54:20 UTC 2023 , Edited by admin on Sat Dec 16 13:54:20 UTC 2023
PRIMARY
PUBCHEM
131635467
Created by admin on Sat Dec 16 13:54:20 UTC 2023 , Edited by admin on Sat Dec 16 13:54:20 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONJUGATE
Related Record Type Details
PARENT -> METABOLITE INACTIVE