Baricitinib
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
Hazards
Danger
- H302 Harmful if swallowed50% of notifiers
- H335 May cause respiratory irritation16.7% of notifiers
- H360 May damage fertility or the unborn child66.7% of notifiers
- H360FD May damage fertility; May damage the unborn child16.7% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure16.7% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers
- H411 Toxic to aquatic life with long lasting effects66.7% of notifiers
Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P304+P340, P318, P319, P330, P391, P403+P233, P405, P501
Identifiers
CAS number
1187594-09-7SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc[nH]c4nccc3-4)cn2)C1InChIKey
XUZMWHLSFXCVMG-UHFFFAOYSA-NInChI
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)Weigh it out
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
Similar compounds
Baricitinib phosphate1187595-84-159 % similar
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-1919837-50-552 % similar
Ruxolitinib941678-49-546 % similar
Jakafi1092939-17-741 % similar
3-(Cyanomethyl)-3-(4-(6-(1-methylpyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)pyrazol-1-yl)cyclobutane-1-carbonitrile2127109-84-433 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.