Setidegrasib

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C60H65FN12O7S
Molecular Weight	1117.298
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)[C@H](N1C=C(N=N1)C2=CC=C(COC3=C4N=C(OC5CCOCC5)N=C(N6C[C@@H]7C[C@H]6CN7)C4=CC(C8CC8)=C3C9=C(C)C(F)=CC%10=C9C=NN%10)C=C2)C(=O)N%11C[C@H](O)C[C@H]%11C(=O)N[C@@H](CO)C%12=CC=C(C=C%12)C%13=C(C)N=CS%13

InChI

InChIKey=XXWMEQMGQNHRAF-WFJRNIGCSA-N

InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C60H65FN12O7S
Molecular Weight	1117.298
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 `Wed Apr 02 10:21:06 GMT 2025` Edited by `admin` on `Wed Apr 02 10:21:06 GMT 2025`
Record UNII	3NQ4ME292X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Setidegrasib

Official Name

English

2-Pyrrolidinecarboxamide, 1-[(2S)-2-[4-[4-[[[6-cyclopropyl-4-(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(tetrahydro-2H-pyran-4-yl)oxy]-8-quinazolinyl]oxy]methyl]phenyl]-1H-1,2,3-triazol-1-yl]-3-methyl-1-oxobutyl]-4-

Preferred Name

English

setidegrasib [INN]

Common Name

English

Code System Code Type Description

NCI_THESAURUS

C206987