ISDA: 8Q10

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IJY

IUPAC Name: (3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2noc([C@H]3CC(c4cscn4)CN3)n2)cc1

InChI: InChI=1S/C15H14N4OS/c1-2-4-10(5-3-1)14-18-15(20-19-14)12-6-11(7-16-12)13-8-21-9-17-13/h1-5,8-9,11-12,16H,6-7H2/t11-,12+/m0/s1

InChI Key: PYJQLSBWWRKHFA-NWDGAFQWSA-N

Physiochemical Descriptor:

Formula: C17 H15 F3 N4 O3 S

Molecular weight: 412.386

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H15F3N4O3S/c18-17(19,20)10-3-1-9(2-4-10)14-23-15(27-24-14)11-5-16(26,8-21-11)12-7-28-13(6-25)22-12/h1-4,7,11,21,25-26H,5-6,8H2/t11-,16-/m1/s1
InChIKey	InChI	1.06	CNTLIYFLZNNGNX-BDJLRTHQSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2nc(on2)[C@H]3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C(F)(F)F