Seltorexant 500mg

CAT: 0628-A19422-500Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0628-A19422-500Size:500 mg

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

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CAS Number

1293281-49-8

Chemical Information

Min-202

See also: Seltorexant (annotation moved to).

CAS Number	1293281-49-8
PubChem CID	67116280
IUPAC Name	[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Molecular Formula	C21H22FN7O
Molecular Weight	407.4
XLogP	2.8
Topological Polar Surface Area	80
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	608

SMILES

CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C

InChI

InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3

InChIKey

SQOCEMCKYDVLMM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1293281-49-8

CID: 67116280

Formula: C21H22FN7O

MW: 407.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	407.4
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	407.18698651
Monoisotopic Mass	407.18698651
Topological Polar Surface Area	80 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes