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Pharmaceutical impurity

Baricitinib impurity 37

Baricitinib impurity 37 is listed in the pharmaceutical impurity collection under CAS 1919837-50-5. Its represented structure has formula C16H25BN4O4S and a calculated molecular weight of 380.28 g/mol.

2D chemical structure

S O O N N N B O O N

Chemical identity

Catalog name
Baricitinib impurity 37
Common name
Baricitinib impurity 37
Chemical name
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CAS
1919837-50-5
SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChI
InChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3
InChIKey
LHTUCYOPHHHUEE-UHFFFAOYSA-N
Associated API
Baricitinib

Record ID: Af2d2e08b866f

Computed properties

C16H25BN4O4S Molecular formula
380.279 g/molMolecular weight
380.169 DaMonoisotopic exact mass
97.45 ŲTopological polar surface area
0.4566 Calculated LogP (Wildman–Crippen)
97.1808 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

B C H N O S 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight380.27964.80
Calculated LogP (Wildman–Crippen)0.456618.26
Topological polar surface area97.4570.39
Hydrogen-bond acceptors675.83
Hydrogen-bond donors011.28
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H25BN4O4Sdimensionless
Molecular weight380.279g/mol
Monoisotopic exact mass380.169Da
Topological polar surface area97.45Ų
Calculated LogP (Wildman–Crippen)0.4566dimensionless
Molar refractivity (Wildman–Crippen)97.1808cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors0count
Rotatable bonds (strict)5count
Heavy atoms26count
Heteroatoms10count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area154.8041Ų
Valence electrons142count
Radical electrons0count
Bertz complexity820.6764index
Balaban J1.8174index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Baricitinib impurity 37

Qualification and safety assessment of Baricitinib impurity 37

Explore toxicological qualification of Baricitinib impurity 37 and ICH M7 mutagenic impurity assessment of Baricitinib impurity 37 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Baricitinib impurity 37 and acceptable intake and limit justification for Baricitinib impurity 37. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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