Geometry & MOs

Info

ID:

297954

PubChem CID:

117636642

Reduced:

OSF3N8H27C28 (1)

Stoich.:

ABC3D8E27F28 (1)

Weight, g/mol:

648.260663

ΔHf, kcal/mol:

-46.49

Dipole, Da:

2.71

IP(EA), eV:

 -8.91(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[3-(3-cyclopropylpropoxy)-1H-pyrazol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CC3=NN=C(O3)C)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations