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1260141-27-2 molecular structure
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(2E)-but-2-enedioic acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine

ChemBase ID: 312893
Molecular Formular: C21H20FN3O6S
Molecular Mass: 461.4634032
Monoisotopic Mass: 461.1056846
SMILES and InChIs

SMILES:
N(Cc1cn(c(c1)c1c(cccc1)F)S(=O)(=O)c1cnccc1)C.C(=O)(/C=C/C(=O)O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O.CNCc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
InChI:
InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey:
ROGSHYHKHPCCJW-WLHGVMLRSA-N

Cite this record

CBID:312893 http://www.chembase.cn/molecule-312893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine
IUPAC Traditional name
fumaric acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrol-3-yl]methyl}(methyl)amine
Synonyms
TAK-438
CAS Number
1260141-27-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S8016 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1035098  LogD (pH = 7.4) 0.14434439 
Log P 2.0331087  Molar Refractivity 90.1583 cm3
Polarizability 36.655334 Å3 Polar Surface Area 63.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Potassium Channel expand Show data source
Salt Data
Fumarate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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