ISDA: 9TFN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JV2

IUPAC Name: (3~{R},4~{R})-1-[3-cyano-4-methyl-6-[(4-methyloxan-4-yl)amino]pyridin-2-yl]-4-propan-2-yl-pyrrolidine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(NC2CCOCC2)nc(N2CCCC2)c1

InChI: InChI=1S/C14H21N3O/c1-2-9-17(8-1)14-5-3-4-13(16-14)15-12-6-10-18-11-7-12/h3-5,12H,1-2,6-11H2,(H,15,16)

InChI Key: GTDGTVGZJIULIP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H30 N4 O3

Molecular weight: 386.488

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R},4~{R})-1-[3-cyano-4-methyl-6-[(4-methyloxan-4-yl)amino]pyridin-2-yl]-4-propan-2-yl-pyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H30N4O3/c1-13(2)16-11-25(12-17(16)20(26)27)19-15(10-22)14(3)9-18(23-19)24-21(4)5-7-28-8-6-21/h9,13,16-17H,5-8,11-12H2,1-4H3,(H,23,24)(H,26,27)/t16-,17+/m1/s1
InChIKey	InChI	1.06	HMURUDWMZKQRAY-SJORKVTESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1CN(C[C@@H]1C(O)=O)c2nc(NC3(C)CCOCC3)cc(C)c2C#N
SMILES	CACTVS	3.385	CC(C)[CH]1CN(C[CH]1C(O)=O)c2nc(NC3(C)CCOCC3)cc(C)c2C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1C#N)N2C[C@@H]([C@H](C2)C(=O)O)C(C)C)NC3(CCOCC3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1C#N)N2CC(C(C2)C(=O)O)C(C)C)NC3(CCOCC3)C