Geometry & MOs

Info

ID:

299863

PubChem CID:

117731637

Reduced:

BrN5O7C33H38 (1)

Stoich.:

AB5C7D33E38 (1)

Weight, g/mol:

774.307866

ΔHf, kcal/mol:

-243.78

Dipole, Da:

6.67

IP(EA), eV:

 -8.78(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[3-tert-butyl-5-[[(1S,4R)-4-[[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-2-chlorophenyl]methyl methanesulfonate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)Br)OC(=O)N4CC5=C(C4)C6=C(C=C5)OCO6)NC(=O)OC(C)(C)C

DOS

IR

Vibrations