Geometry & MOs

Info

ID:

444387

PubChem CID:

135262239

Reduced:

SF3O6N8H35C39 (1)

Stoich.:

AB3C6D8E35F39 (1)

Weight, g/mol:

421.202637

ΔHf, kcal/mol:

-251.53

Dipole, Da:

8.34

IP(EA), eV:

 -8.78(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[(3-fluoropyridin-4-yl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=S)N1C2=CC=C(C=C2)N3CCN(CC3)CCCOC4=CC5=C(C=C4)C(=O)N(C5=O)C6=CN(C(=O)NC6=O)C)C7=CC(=C(C=C7)C#N)C(F)(F)F)C

DOS

IR

Vibrations