Geometry & MOs

Info

ID:

445476

PubChem CID:

135267258

Reduced:

ClOF7N9H39C41 (1)

Stoich.:

ABC7D9E39F41 (1)

Weight, g/mol:

837.226499

ΔHf, kcal/mol:

-154.53

Dipole, Da:

7.0

IP(EA), eV:

 -8.35(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)N)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@@H]7[C@@H](C7=C)C6(F)F)C(=N5)C(F)(F)F)NCCN(C)C

DOS

IR

Vibrations