Chemical Components in the PDB

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5FK : Summary

Code

5FK

One-letter code

X

Molecule name

(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.9.2 (5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoranylpyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C22 H21 F4 N5 O

Formal charge

0

Molecular weight

447.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC
SMILES CACTVS 3.385 CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F

IUPAC InChI

InChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1

IUPAC InChI key

AURWIOYIXRLAMD-MOPGFXCFSA-N
5FK

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-20

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned