Geometry & MOs

Info

ID:

297938

PubChem CID:

117636601

Reduced:

O2S2F3N9C30H36 (1)

Stoich.:

A2B2C3D9E30F36 (1)

Weight, g/mol:

471.145299

ΔHf, kcal/mol:

-129.3

Dipole, Da:

3.0

IP(EA), eV:

 -8.74(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CCN3CCN(CC3)S(=O)(=O)N)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations