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S77 : Summary

Code

S77

One-letter code

X

Molecule name

2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine

Formula

C18 H19 F N6

Formal charge

0

Molecular weight

338.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
Canonical SMILES CACTVS 3.385 Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F

IUPAC InChI

InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3

IUPAC InChI key

AJIAMIPUWJQSPR-UHFFFAOYSA-N
S77

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-16

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned