Geometry & MOs

Info

ID:

445436

PubChem CID:

135267033

Reduced:

IO3F6N6H31C38 (1)

Stoich.:

AB3C6D6E31F38 (1)

Weight, g/mol:

706.223941

ΔHf, kcal/mol:

-170.0

Dipole, Da:

8.08

IP(EA), eV:

 -9.13(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4-ethynyl-6,6-difluoro-4,5-dihydrocyclopenta[c]pyrazol-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C2C(=NN1)C3=C(O2)C(=CC=C3)C4=C(N=C(C=C4)C#CC(C)(C)O)C(CC5=CC(=CC(C5)F)F)NC(=O)CN6C7=C([C@H]8C[C@H]8C7(F)F)C(=N6)C(F)(F)I

DOS

IR

Vibrations