Ropsacitinib

CAT: 0127-BUP00276-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00276-01Size:1 mg

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

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CAS Number

2127109-84-4

Synonyms

PF-06826647, Tyk2-IN-8

Purity

=98%

Smiles

C(C#N)[C@@]1(C[C@H](C#N)C1)N2C=C(C=N2)C=3C=4N(C=C(N3)C=5C=NN(C)C5)N=CC4

Chemical Information

3-(Cyanomethyl)-3-(4-(6-(1-methylpyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)pyrazol-1-yl)cyclobutane-1-carbonitrile

See also: Ropsacitinib (annotation moved to) ... View More ...

CAS Number	2127109-84-4
PubChem CID	130339268
IUPAC Name	3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
Molecular Formula	C20H17N9
Molecular Weight	383.4
XLogP	-0.4
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	716

SMILES

CN1C=C(C=N1)C2=CN3C(=CC=N3)C(=N2)C4=CN(N=C4)C5(CC(C5)C#N)CC#N

InChI

InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3

InChIKey

XPLZTJWZDBFWDE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2127109-84-4

CID: 130339268

Formula: C20H17N9

MW: 383.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	383.4
XLogP3	-0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	383.16069158
Monoisotopic Mass	383.16069158
Topological Polar Surface Area	113 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	716
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T13237L-01	Ropsacitinib
C14405-25mg	Ropsacitinib (PF-06826647)