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Molecule
Baricitinib
CAS: 1187594-09-7 · C16H17N7O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1187594-09-7
- Molecular Formula
- C16H17N7O2S
- Molecular Mass
- 371.43 g/mol
Identifiers
CAS Registry Number
1187594-09-7
SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc[nH]c4nccc3-4)cn2)C1
InChI Key
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)
Names and Synonyms
- Baricitinib Synonym
- 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]- Synonym
- 1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile Synonym
- LY 3009104 Synonym
- Baricitinib Synonym
- INCB 028050 Synonym
- INCB 28050 Synonym
- Olumiant Synonym
- 2-(3-(4-(3H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.43 g/mol | CAS Common Chemistry |
| 371.4260000000001 g/mol | RDKit | |
| 371.426 g/mol | RDKit | |
| 373.435 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1(N2N=CC(=C2)C=3N=CN=C4NC=CC43)CN(C1)S(=O)(=O)CC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=XUZMWHLSFXCVMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Baricitinib | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.56 Ų | RDKit |
| LogP | 1.04728 | RDKit |
| 1.0473 | RDKit | |
| Molar Refractivity | 93.46350000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 371.11644378400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 371.43 g/mol. Edit any field — others recompute live.
