chempirical

Baricitinib

C16H17N7O2SCAS 1187594-09-7371.42 g/mol

Open in Covalent MOL file
SOONNNNNHNN
NitrileSulfonamide

Properties

Molecular formula
C16H17N7O2S
Molar mass
371.42 g/mol
Exact mass
371.1164 Da
logP
1.05Crippen estimate
Polar surface area
120.6 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5

Identifiers

CAS number
1187594-09-7
SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc[nH]c4nccc3-4)cn2)C1
InChIKey
XUZMWHLSFXCVMG-UHFFFAOYSA-N
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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-
  • 1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile
  • LY 3009104
  • INCB 028050
  • INCB 28050
  • Olumiant
  • 2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile

Work with Baricitinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Baricitinib phosphate1187595-84-159 % similar Ruxolitinib941678-49-546 % similar Jakafi1092939-17-741 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook