Berotralstat dihydrochloride, (S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H26F4N6O.2ClH
Molecular Weight	635.483
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Berotralstat dihydrochloride, (S)-

Structure Search

SMILES

Cl.Cl.NCC1=CC(=CC=C1)N2N=C(C=C2C(=O)NC3=CC(=CC=C3F)[C@@H](NCC4CC4)C5=CC=CC(=C5)C#N)C(F)(F)F

InChI

InChIKey=XFZLBLTUANGZBD-ZXVJYWQYSA-N

InChI=1S/C30H26F4N6O.2ClH/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36;;/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41);2*1H/t28-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C30H26F4N6O
Molecular Weight	562.5607
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 20:40:56 GMT 2025` Edited by `admin` on `Wed Apr 02 20:40:56 GMT 2025`
Record UNII	H9WP8EYK6L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1H-Pyrazole-5-carboxamide, 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)-, hydrochloride (1:2)

Preferred Name

English

Berotralstat dihydrochloride, (S)-

Common Name

English

Code System Code Type Description

FDA UNII

H9WP8EYK6L

Created by admin on Wed Apr 02 20:40:56 GMT 2025 , Edited by admin on Wed Apr 02 20:40:56 GMT 2025

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CAS

1809010-53-4

Created by admin on Wed Apr 02 20:40:56 GMT 2025 , Edited by admin on Wed Apr 02 20:40:56 GMT 2025

PRIMARY

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Berotralstat, (S)-

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Amount: