Geometry & MOs

Info

ID:

433382

PubChem CID:

135173519

Reduced:

S2N9O9C61H79 (1)

Stoich.:

A2B9C9D61E79 (1)

Weight, g/mol:

548.180602

ΔHf, kcal/mol:

-330.03

Dipole, Da:

5.53

IP(EA), eV:

 -8.85(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[5-(N,4-dimethylanilino)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4CCN(CC4)CO[C@@H]5C[C@H](N(C5)C(=O)[C@H](C(C)(C)C)NC(=O)CCC6=CC=C(C=C6)OC)C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O

DOS

IR

Vibrations