BJY

5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium


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Chemical Component Summary

Name5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
Identifiers(2~{S})-1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(5-oxidanyl-1~{H}-pyrrolo[3,2-c]pyridin-5-ium-3-yl)piperidin-1-yl]propan-2-ol
FormulaC29 H34 F3 N6 O4 S
Molecular Weight619.678
TypeNON-POLYMER
Isomeric SMILESCS(=O)(=O)N1CCc2c(c(nn2C[C@H](CN3CCC(CC3)c4c[nH]c5c4c[n+](cc5)O)O)c6ccc(cc6)C(F)(F)F)C1
InChIInChI=1S/C29H33F3N6O4S/c1-43(41,42)37-13-9-27-25(18-37)28(20-2-4-21(5-3-20)29(30,31)32)34-38(27)16-22(39)15-35-10-6-19(7-11-35)23-14-33-26-8-12-36(40)17-24(23)26/h2-5,8,12,14,17,19,22,39-40H,6-7,9-11,13,15-16,18H2,1H3/p+1/t22-/m0/s1
InChIKeyOHGFFZPHDXPGML-QFIPXVFZSA-O

Chemical Details

Formal Charge1
Atom Count77
Chiral Atom Count1
Bond Count82
Aromatic Bond Count21

Related Resource References

Resource NameReference
PubChem 137349012