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Pharmaceutical impurity

Riociguat for system suitability

Riociguat for system suitability is listed in the pharmaceutical impurity collection under CAS 625115-55-1. Its represented structure has formula C20H19FN8O2 and a calculated molecular weight of 422.42 g/mol.

2D chemical structure

O O N N H 2 N N N F N N H H N

Chemical identity

Catalog name
Riociguat for system suitability
Common name
Riociguat for system suitability
Chemical name
Not available
CAS
625115-55-1
SMILES
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c1=N
InChI
InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKey
WXXSNCNJFUAIDG-UHFFFAOYSA-N
Associated API
riociguat

Record ID: A2c271b0452c7

Computed properties

C20H19FN8O2 Molecular formula
422.424 g/molMolecular weight
422.1615 DaMonoisotopic exact mass
138.8 ŲTopological polar surface area
2.2731 Calculated LogP (Wildman–Crippen)
111.6868 cm³/molMolar refractivity (Wildman–Crippen)
7 countHydrogen-bond acceptors
3 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

C F H N O 0 5 10 15 20 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 weight422.42474.09
Calculated LogP (Wildman–Crippen)2.273147.64
Topological polar surface area138.886.85
Hydrogen-bond acceptors783.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H19FN8O2dimensionless
Molecular weight422.424g/mol
Monoisotopic exact mass422.1615Da
Topological polar surface area138.8Ų
Calculated LogP (Wildman–Crippen)2.2731dimensionless
Molar refractivity (Wildman–Crippen)111.6868cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors3count
Rotatable bonds (strict)4count
Heavy atoms31count
Heteroatoms11count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles3count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.15fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area175.1789Ų
Valence electrons158count
Radical electrons0count
Bertz complexity1,346.7651index
Balaban J1.8312index

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 Riociguat for system suitability

Qualification and safety assessment of Riociguat for system suitability

Explore toxicological qualification of Riociguat for system suitability and ICH M7 mutagenic impurity assessment of Riociguat for system suitability for evaluation of this impurity in its pharmaceutical context.

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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