Edecesertib

CAT: 0127-BUP20267-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20267-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2408839-73-4

Synonyms

GS5718 , GS-5718 , GS 5718

Purity

=98%

Smiles

O=C1[C@@]2(C=3C(CC2)=CC(NC(NC)=O)=CC3)OC(=O)N1CC(=O)N4CC=5C(CC[C@H]4C)=CC=CC5

Chemical Information

Edecesertib

Edecesertib is under investigation in clinical trial NCT05629208 (Study of Edecesertib in Participants With Cutaneous Lupus Erythematosus (CLE)).

CAS Number	2408839-73-4
PubChem CID	147817927
IUPAC Name	4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
Molecular Formula	C22H22FN7O2
Molecular Weight	435.5
XLogP	1.8
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	775

SMILES

C[C@H](C#N)NC1=CC(=NC=C1C(=O)NC[C@H](C(C)(C)O)F)C2=CC=C3N2N=CC(=C3)C#N

InChI

InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)/t13-,20-/m1/s1

InChIKey

HORBHQPSWJRDSV-ZUOKHONESA-N

Chemical Structure

2D Structure

CAS: 2408839-73-4

CID: 147817927

Formula: C22H22FN7O2

MW: 435.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	435.5
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	435.18190113
Monoisotopic Mass	435.18190113
Topological Polar Surface Area	139 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	775
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-147264-01	Edecesertib

Edecesertib

Chemical Information

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