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448 : Summary

Code

448

One-letter code

X

Molecule name

(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-4-[(8R)-8-methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.5.0 (3R)-3-amino-1-[(8R)-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Formula

C17 H17 F6 N5 O

Formal charge

0

Molecular weight

421.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C
SMILES CACTVS 3.341 C[CH]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)c(F)cc3F
SMILES OpenEye OEToolkits 1.5.0 CC1c2nc(nn2CCN1C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F
Canonical SMILES CACTVS 3.341 C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F

IUPAC InChI

InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

IUPAC InChI key

FDEXEPZGMKFCTG-PSASIEDQSA-N
448

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned