Ensitrelvir Fumarate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H17ClF3N9O2.C4H4O4
Molecular Weight	647.95
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C\C(O)=O.CN1C=NC(CN2C(=O)N\C(=N/C3=CC4=CN(C)N=C4C=C3Cl)N(CC5=C(F)C=C(F)C(F)=C5)C2=O)=N1

InChI

InChIKey=FBOCUALVLIWPNQ-WLHGVMLRSA-N

InChI=1S/C22H17ClF3N9O2.C4H4O4/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24;5-3(6)1-2-4(7)8/h3-7,10H,8-9H2,1-2H3,(H,28,29,36);1-2H,(H,5,6)(H,7,8)/b;2-1+

HIDE SMILES / InChI

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C22H17ClF3N9O2
Molecular Weight	531.878
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 13:10:11 GMT 2025` Edited by `admin` on `Wed Apr 02 13:10:11 GMT 2025`
Record UNII	3DAH6L5LL9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Ensitrelvir Fumarate

Common Name

English

1,3,5-Triazine-2,4(1H,3H)-dione, 6-[(6-chloro-2-methyl-2H-indazol-5-yl)imino]dihydro-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-, (6E)-, (2E)-2-butenedioate (1:1)

Preferred Name

English

S-217622B

Code

English

(E)-6-[(6-Chloro-2-methyl-2H-indazol-5-yl)imino]-3-[(1-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4-dione fumarate

Systematic Name

English

Code System Code Type Description

FDA UNII

3DAH6L5LL9