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Deucravacitinib Impurity 14

CAT: 1299-RM-D223014-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D223014-01Size:10 mg
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CAS Number
1609393-48-7
Synonyms
6- (cyclopropanecarboxamido) -4- ((2-methoxy-3- (4H-1,2,4-triazol-3-yl) phenyl) amino) -N- (methyl-d3) pyridazine-3-carboxamide
Molecular Formula
C19H17D3N8O3
Molecular Weight
411.44
Target Alternative Name
Deucravacitinib
Product Name Synonym
6- (cyclopropanecarboxamido) -4- ((2-methoxy-3- (4H-1,2,4-triazol-3-yl) phenyl) amino) -N- (methyl-d3) pyridazine-3-carboxamide

Chemical Information

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CAS Number1609393-48-7
PubChem CID157021008
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
Molecular FormulaC19H20N8O3
Molecular Weight411.4
XLogP1.2
Topological Polar Surface Area147
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity619
SMILES
[2H]C([2H])([2H])NC(=O)C1=NN=C(C=C1NC2=CC=CC(=C2OC)C3=NC=NN3)NC(=O)C4CC4
InChI
InChI=1S/C19H20N8O3/c1-20-19(29)15-13(8-14(25-26-15)24-18(28)10-6-7-10)23-12-5-3-4-11(16(12)30-2)17-21-9-22-27-17/h3-5,8-10H,6-7H2,1-2H3,(H,20,29)(H,21,22,27)(H2,23,24,25,28)/i1D3
InChIKey
XBCNGNFFOGQNGK-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CAS: 1609393-48-7
CID: 157021008
Formula: C19H20N8O3
MW: 411.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.4
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass411.18466677
Monoisotopic Mass411.18466677
Topological Polar Surface Area147 Ų
Heavy Atom Count30
Formal Charge0
Complexity619
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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