ISDA: 9WV7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYQ

IUPAC Name: (5-fluoranylpyridin-2-yl)-[(3~{R})-3-[4-[4-fluoranyl-2-(trifluoromethyloxy)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccn1)N1CC[C@H](c2ccc(-c3ccccc3)cc2)C1

InChI: InChI=1S/C22H20N2O/c25-22(21-8-4-5-14-23-21)24-15-13-20(16-24)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-12,14,20H,13,15-16H2/t20-/m0/s1

InChI Key: UOXWBXHIUCJQPP-FQEVSTJZSA-N

Physiochemical Descriptor:

Formula: C24 H19 F5 N2 O3

Molecular weight: 478.411

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5-fluoranylpyridin-2-yl)-[(3~{R})-3-[4-[4-fluoranyl-2-(trifluoromethyloxy)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H19F5N2O3/c25-17-2-5-20(22(10-17)34-24(27,28)29)14-1-4-19(16(9-14)13-32)15-7-8-31(12-15)23(33)21-6-3-18(26)11-30-21/h1-6,9-11,15,32H,7-8,12-13H2/t15-/m0/s1
InChIKey	InChI	1.06	KQDDZNKVSRTCJS-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1cc(ccc1[C@H]2CCN(C2)C(=O)c3ccc(F)cn3)c4ccc(F)cc4OC(F)(F)F
SMILES	CACTVS	3.385	OCc1cc(ccc1[CH]2CCN(C2)C(=O)c3ccc(F)cn3)c4ccc(F)cc4OC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2ccc(cc2OC(F)(F)F)F)CO)[C@H]3CCN(C3)C(=O)c4ccc(cn4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2ccc(cc2OC(F)(F)F)F)CO)C3CCN(C3)C(=O)c4ccc(cn4)F