Ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Grundinformationen
- CAS
401632-35-7- Standard-SMILES
CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2ccc(Br)cc2)CC3C(F)(F)F)sc2c1CCC(C)C2- InChIKey
GZSIDJIFVASABU-UHFFFAOYSA-N- Summenformel
- C26H26BrF3N4O3S
- Durchschnittliche Molmasse
- 611,5 g/mol
- Monoisotopische Masse
- 610,08611
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Englischer Name
- ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- Summenformel
- C26H26BrF3N4O3S
- Molmasse
- 611.47
Namen und Synonyme
ethyl 2-({[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-{[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateAK-968/15517024STK536293ZINC08455896AKOS003264469ethyl 2-(5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 2-[[[5-(4-bromophenyl)-4,5,6,7-tetrahydro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,3
- Polarare Oberfläche (TPSA)
- 113 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 38
- Formalladung
- 0
- Komplexität
- 877
Physikochemische Eigenschaften
- Siedepunkt
- 659.1 · 659.1±55.0 °C(Predicted)
- Dichte
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 12.28 · 12.28±0.40(Predicted)
Chemie und Industrie
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