Chemical Components in the PDB

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78Z : Summary

Code

78Z

One-letter code

X

Molecule name

2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 2.0.6 2-[1,1-bis(fluoranyl)ethyl]-5-methyl-~{N}-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Formula

C14 H11 F5 N6

Formal charge

0

Molecular weight

358.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3
SMILES CACTVS 3.385 Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F

IUPAC InChI

InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3

IUPAC InChI key

HDLFZCDEGAWEFX-UHFFFAOYSA-N
78Z

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-13

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned