Geometry & MOs

Info

ID:

445458

PubChem CID:

135267146

Reduced:

ClOSF2N6H23C27 (1)

Stoich.:

ABCD2E6F23G27 (1)

Weight, g/mol:

742.200619

ΔHf, kcal/mol:

12.18

Dipole, Da:

5.05

IP(EA), eV:

 -8.34(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

Drug info:

PubChemData

Smile

CN1C2=C(C=CC(=C2C(=N1)NS(=O)C)Cl)C3=C(N=CC(=C3)C4=CN=CC=C4)[C@H](CC5=CC(=CC(=C5)F)F)N

DOS

IR

Vibrations