Chemical Components in the PDB

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JVP : Summary

Code

JVP

One-letter code

X

Molecule name

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 5-azanyl-3-[4-[2,4-bis(fluoranyl)phenoxy]phenyl]-1-[(3~{R})-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide

Formula

C22 H20 F2 N6 O2

Formal charge

0

Molecular weight

438.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
SMILES CACTVS 3.385 NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
Canonical SMILES CACTVS 3.385 NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F

IUPAC InChI

InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1

IUPAC InChI key

SQFDBQCBXUWICP-OAHLLOKOSA-N
JVP

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-04

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned