(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (Q27175766)

BRD-K48719132-001-03-9 (English)

10 October 2016

chemical formula

C₃₃H₄₁FN₄O₄S

1 reference

BRD-K48719132-001-03-9 (English)

10 October 2016

canonical SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCCN5CCOCC5

1 reference

BRD-K48719132-001-03-9 (English)

10 October 2016

isomeric SMILES

CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCCN5CCOCC5

1 reference

BRD-K48719132-001-03-9 (English)

InChI=1S/C33H41FN4O4S/c1-33(2,3)43(41)38-22-26-21-28(32(40)35-12-6-13-37-14-17-42-18-15-37)36-31(30(26)29(38)11-16-39)25-9-4-7-23(19-25)24-8-5-10-27(34)20-24/h4-5,7-10,19-21,29,39H,6,11-18,22H2,1-3H3,(H,35,40)/t29-,43?/m0/s1

10 October 2016

Identifiers

InChI

1 reference

BRD-K48719132-001-03-9 (English)

LANWNDDZUXSLHG-APZRGAJHSA-N

10 October 2016

InChIKey

2 references

BRD-K48719132-001-03-9 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

2 references

BRD-K48719132-001-03-9 (English)

matched by identifier from

10 October 2016

InChIKey

LANWNDDZUXSLHG-APZRGAJHSA-N

ChEBI ID

100018

mapping relation type

2 references

(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (English)