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N9G : Summary

Code

N9G

One-letter code

X

Molecule name

6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 6-[[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]pyridin-2-yl]amino]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

Formula

C21 H22 N6 O2

Formal charge

0

Molecular weight

390.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4

IUPAC InChI

InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1

IUPAC InChI key

CFHPNFDEUWSEIR-OAQYLSRUSA-N
N9G

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-08

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned