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JVP : Summary
Code ![](/pdbe/static/images/help.png)
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JVP
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H20 F2 N6 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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438.43 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F |
SMILES
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CACTVS |
3.385 |
NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | SQFDBQCBXUWICP-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (32 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-10-04
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Last modified at ![](/pdbe/static/images/help.png)
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2019-01-25
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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