3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (Q27465346)

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

19 October 2016

chemical formula

C₂₈H₂₆ClF₂N₃OS

1 reference

stated in

RCSB protein data bank

PDB ligand ID

SG8

16 February 2021

canonical SMILES

CNC1CCC(CC1)N(CC2=CC=CC(=C2)C3=CC=NC=C3)C(=O)C4=C(C5=C(C=CC(=C5S4)F)F)Cl

1 reference

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-

19 October 2016

isomeric SMILES

CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

1 reference

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

RXZDWPYJFCAZCW-MEMLXQNLSA-N

19 October 2016

InChIKey

1 reference

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

19 October 2016

1 reference

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide (English)

19 October 2016

0 references

0 references

1 reference

4QIN (English)