ISDA: 9TF6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVL

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(NC2CC2)nc(N2CCCC2)c1

InChI: InChI=1S/C12H17N3/c1-2-9-15(8-1)12-5-3-4-11(14-12)13-10-6-7-10/h3-5,10H,1-2,6-9H2,(H,13,14)

InChI Key: SDAFMMSJZVQUFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H22 N4 O2

Molecular weight: 314.382

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H22N4O2/c1-10(2)13-8-21(9-14(13)17(22)23)16-11(7-18)3-6-15(20-16)19-12-4-5-12/h3,6,10,12-14H,4-5,8-9H2,1-2H3,(H,19,20)(H,22,23)/t13-,14+/m1/s1
InChIKey	InChI	1.06	FQNQKYOAHINTQZ-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1CN(C[C@@H]1C(O)=O)c2nc(NC3CC3)ccc2C#N
SMILES	CACTVS	3.385	CC(C)[CH]1CN(C[CH]1C(O)=O)c2nc(NC3CC3)ccc2C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@H]1CN(C[C@@H]1C(=O)O)c2c(ccc(n2)NC3CC3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1CN(CC1C(=O)O)c2c(ccc(n2)NC3CC3)C#N