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848141-11-7 molecular structure
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N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

ChemBase ID: 313236
Molecular Formular: C24H20F3N5O4S
Molecular Mass: 531.5069096
Monoisotopic Mass: 531.11880981
SMILES and InChIs

SMILES:
c1c(cc(c(=O)n1c1cccc(c1)C(F)(F)F)C(=O)NCc1ncc(cc1)S(=O)(=O)C)c1ccnn1C
Canonical SMILES:
O=C(c1cc(cn(c1=O)c1cccc(c1)C(F)(F)F)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C
InChI:
InChI=1S/C24H20F3N5O4S/c1-31-21(8-9-30-31)15-10-20(22(33)29-12-17-6-7-19(13-28-17)37(2,35)36)23(34)32(14-15)18-5-3-4-16(11-18)24(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,29,33)
InChIKey:
BSIRHPGCYXLICK-UHFFFAOYSA-N

Cite this record

CBID:313236 http://www.chembase.cn/molecule-313236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
IUPAC Traditional name
N-[(5-methanesulfonylpyridin-2-yl)methyl]-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
Synonyms
Avelestat (AZD9668)
CAS Number
848141-11-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7218 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.469436  H Acceptors
H Donor LogD (pH = 5.5) 1.0725694 
LogD (pH = 7.4) 1.0726284  Log P 1.0726624 
Molar Refractivity 140.5815 cm3 Polarizability 48.51303 Å3
Polar Surface Area 114.26 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

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