Geometry & MOs

Info

ID:

190435

PubChem CID:

78004621

Reduced:

F2N3O3C34H41 (1)

Stoich.:

A2B3C3D34E41 (1)

Weight, g/mol:

554.272942

ΔHf, kcal/mol:

-174.55

Dipole, Da:

7.61

IP(EA), eV:

 -9.38(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-1-[4-[[[5-(dimethylamino)-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone

Drug info:

PubChemData

Smile

CCCN(CC)C(=O)C1=CC(=CC(=C1)C)C(=O)N(CC(C(C2=CC(=CC(=C2)F)F)N)O)C3(CC3)C4=CC=CC(=C4)CC

DOS

IR

Vibrations