AG003A5U

1187594-09-7 | 1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile

AG003A5U

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CAS Number	1187594-09-7
Catalog Number	AG003A5U(AGN-PC-0WA3Y8)
Chemical Name	1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
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
MDL Number	MFCD21608464
Molecular Formula	C16H17N7O2S
Molecular Weight	371.4169
SMILES	C(C)S(=O)(=O)N1CC(C1)(CC#N)N1N=CC(=C1)C=1C2=C(N=CN1)NC=C2
UNII	ISP4442I3Y
Synonyms	baricitinib, INCB028050, LY3009104, Baricitinib, 1187594-09-7, INCB028050, LY3009104, INCB 028050, 2-(3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile, INCB-028050, 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, 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, CHEMBL2105759, AMMD00005, CHEBI:95341, DTXSID30152228, EX-A413, QCR-197, XUZMWHLSFXCVMG-UHFFFAOYSA-N, HMS3651L17, AOB87724, BCP04686, ABP001023, BDBM50021656, MFCD21608464, s2851, ZINC73069247, AKOS022186127, AKOS025401933, AM81232, BCP9000380, CS-0724, DB11817, DS-7641, PB27275, RL00725, SB10845, KS-0000044L, NCGC00345839-01, NCGC00345839-14, AC-27404, AK143352, BC600315, HY-15315, SC-94301, SMR004703006, BCP0726000031, AB0035958, AJ-121247, AX8261519, Baricitinib (INCB28050 LY3009104), SW220096-1, 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, Baricitinib [USAN], D0Y7IC, cc-652, INCB-28050, A3222, A4141, A11329, C000596027, 1187595-84-1, 1173900-33-8,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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