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1187594-09-7,MFCD21608464
Catalog No.:AA003A32
1187594-09-7 | 1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
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Technical Information
Catalog Number:
AA003A32
Chemical Name:
1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
CAS Number:
1187594-09-7
Molecular Formula:
C16H17N7O2S
Molecular Weight:
371.4169
MDL Number:
MFCD21608464
IUPAC Name:
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
InChI:
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChI Key:
XUZMWHLSFXCVMG-UHFFFAOYSA-N
SMILES:
N#CCC1(CN(C1)S(=O)(=O)CC)n1ncc(c1)c1ncnc2c1cc[nH]2
UNII:
ISP4442I3Y
Properties
Computed Properties
 
Complexity:
678  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
371.116g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
371.419g/mol
Monoisotopic Mass:
371.116g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5  

Synonyms
 
baricitinib 
INCB028050 
UNII-ISP4442I3Y 
Baricitinib (LY3009104, INCB028050) 
1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile 
LY-3009104 
ISP4442I3Y 
LY 3009104 
INCB 28050 
J-503551 
C16H17N7O2S 
olumiant 
LY3009104 
3-AZETIDINEACETONITRILE, 1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]- 
Baricitinib [USAN:INN] 
Olumiant (TN) 
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)- 
baricitinib-ly3009104 
MLS006011247 
SCHEMBL871150 
Baricitinib (JAN/USAN/INN) 
Baricitinib (LY3009104) 
GTPL7792 
Baricitinib 
CHEMBL2105759 
AMMD00005 
CHEBI:95341 
DTXSID30152228 
EX-A413 
QCR-197 
XUZMWHLSFXCVMG-UHFFFAOYSA-N 
HMS3651L17 
AOB87724 
BCP04686 
1187594-09-7 
ABP001023 
BDBM50021656 
MFCD21608464 
s2851 
ZINC73069247 
AKOS022186127 
AKOS025401933 
AM81232 
BCP9000380 
CS-0724 
INCB028050 
DB11817 
DS-7641 
PB27275 
RL00725 
SB10845 
KS-0000044L 
NCGC00345839-01 
NCGC00345839-14 
AC-27404 
AK143352 
LY3009104 
BC600315 
HY-15315 
SC-94301 
SMR004703006 
BCP0726000031 
AB0035958 
AJ-121247 
AX8261519 
Baricitinib (INCB28050 LY3009104) 
SW220096-1 
INCB 028050 
Y0439 
D10308 
S-7686 
(1-(Ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)azetidin-3-yl)ethanenitrile 
{1-(ethylsulfonyl)-3-[4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl]azetidin-3-yl}acetonitrile 
2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile 
2-[1-ETHYLSULFONYL-3-[4-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PYRAZOL-1-YL]AZETIDIN-3-YL]ACETONITRILE 
3JW 
INCB-028050|||LY-3009104|||2-[1-Ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile 
Baricitinib phosphate 
2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile 
Baricitinib [USAN] 
D0Y7IC 
cc-652 
INCB-28050 
A3222 
A4141 
A11329 
C000596027 
1187595-84-1 
1173900-33-8 
INCB-028050 
Literature

Title: Baricitinib in Patients with Refractory Rheumatoid Arthritis.

Journal: The New England journal of medicine 20160331

Title: Reversal of Alopecia Areata Following Treatment With the JAK1/2 Inhibitor Baricitinib.

Journal: EBioMedicine 20150401

Title: Alopecia areata is driven by cytotoxic T lymphocytes and is reversed by JAK inhibition.

Journal: Nature medicine 20140901

Title: Discovery and development of Janus kinase (JAK) inhibitors for inflammatory diseases.

Journal: Journal of medicinal chemistry 20140626

Title: Inhibition of Janus kinase/signal transducer and activator of transcription (JAK/STAT) signalling pathway in rheumatoid synovial fibroblasts using small molecule compounds.

Journal: Clinical and experimental immunology 20131201

Title: Selective inhibition of JAK1 and JAK2 is efficacious in rodent models of arthritis: preclinical characterization of INCB028050.

Journal: Journal of immunology (Baltimore, Md. : 1950) 20100501

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