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Pharmaceutical impurity

Nilotinib 3-Imidazolyl N-Difluoroboryloxide

Nilotinib 3-Imidazolyl N-Difluoroboryloxide is listed in the pharmaceutical impurity collection. Its represented structure has formula C28H22BF5N7O2+ and a calculated molecular weight of 594.33 g/mol.

2D chemical structure

O N H N + N O B F F F F F H N N N N

Chemical identity

Catalog name
Nilotinib 3-Imidazolyl N-Difluoroboryloxide
Common name
Nilotinib 3-Imidazolyl N-Difluoroboryloxide
Chemical name
N-[3-(3-difluoroboranyloxy-4-methylimidazol-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CAS
Not available
SMILES
Cc1ccc(C(=O)Nc2cc(-[n+]3cc(C)n(OB(F)F)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChI
InChI=1S/C28H21BF5N7O2/c1-17-5-6-19(10-25(17)39-27-36-9-7-24(38-27)20-4-3-8-35-14-20)26(42)37-22-11-21(28(30,31)32)12-23(13-22)40-15-18(2)41(16-40)43-29(33)34/h3-16H,1-2H3,(H-,36,37,38,39,42)/p+1
InChIKey
CFSOYCAINZXAAN-UHFFFAOYSA-O

Record ID: A2a6aa06d8d46

Computed properties

C28H22BF5N7O2+ Molecular formula
594.333 g/molMolecular weight
594.1843 DaMonoisotopic exact mass
97.84 ŲTopological polar surface area
5.6008 Calculated LogP (Wildman–Crippen)
147.9309 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
2 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

B C F H N O 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 weight594.33391.58
Calculated LogP (Wildman–Crippen)5.600893.09
Topological polar surface area97.8470.68
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC28H22BF5N7O2+dimensionless
Molecular weight594.333g/mol
Monoisotopic exact mass594.1843Da
Topological polar surface area97.84Ų
Calculated LogP (Wildman–Crippen)5.6008dimensionless
Molar refractivity (Wildman–Crippen)147.9309cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)8count
Heavy atoms43count
Heteroatoms15count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles3count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1071fraction
Formal charge1e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area241.7399Ų
Valence electrons218count
Radical electrons0count
Bertz complexity1,781.6269index
Balaban J1.4111index

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 Nilotinib 3-Imidazolyl N-Difluoroboryloxide

Qualification and safety assessment of Nilotinib 3-Imidazolyl N-Difluoroboryloxide

Explore toxicological qualification of Nilotinib 3-Imidazolyl N-Difluoroboryloxide and ICH M7 mutagenic impurity assessment of Nilotinib 3-Imidazolyl N-Difluoroboryloxide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Nilotinib 3-Imidazolyl N-Difluoroboryloxide and acceptable intake and limit justification for Nilotinib 3-Imidazolyl N-Difluoroboryloxide. 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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