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1034148-04-3 molecular structure
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2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide

ChemBase ID: 312889
Molecular Formular: C25H21F4N3O3
Molecular Mass: 487.4461528
Monoisotopic Mass: 487.15190443
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cnn2c1ccc(cc1)F)O[C@@H]([C@@H](NC(=O)C(F)(F)F)C)c1cccc(c1)OC
Canonical SMILES:
COc1cccc(c1)[C@H]([C@@H](NC(=O)C(F)(F)F)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F
InChI:
InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
InChIKey:
FCNQMDSJHADDFT-WNSKOXEYSA-N

Cite this record

CBID:312889 http://www.chembase.cn/molecule-312889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide
Synonyms
AZD5423
CAS Number
1034148-04-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7246 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8716373  H Acceptors
H Donor LogD (pH = 5.5) 5.1270423 
LogD (pH = 7.4) 4.404974  Log P 5.2603083 
Molar Refractivity 120.9956 cm3 Polarizability 46.94481 Å3
Polar Surface Area 65.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

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