Geometry & MOs

Info

ID:

445439

PubChem CID:

135267038

Reduced:

O3N6F7H31C37 (1)

Stoich.:

A3B6C7D31E37 (1)

Weight, g/mol:

750.218936

ΔHf, kcal/mol:

-282.25

Dipole, Da:

8.85

IP(EA), eV:

 -9.03(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3bS,6aR)-7,7-difluoro-3-(trifluoromethyl)-6,6a-dihydro-3bH-pentaleno[2,1-c]pyrazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(4-oxo-1H-quinazolin-8-yl)pyridin-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CC=CC3=C2N(NC3=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C(C(CC6(F)F)C=C)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations