Geometry & MOs

Info

ID:

445217

PubChem CID:

135265057

Reduced:

N2O3C22H24 (2)

Stoich.:

A2B3C22D24 (2)

Weight, g/mol:

505.271385

ΔHf, kcal/mol:

-113.03

Dipole, Da:

4.93

IP(EA), eV:

 -8.78(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R)-N-[(1S)-1-[6-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]pyridin-3-yl]ethyl]-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclopentane-1-carboxamide

Drug info:

PubChemData

Smile

CCNC(=O)C1=NOC(=C1C2=CC3=C(CN(CC3)C(=O)CN4CCOCC4)C=C2)C5=CC(=C(C=C5OCC6=CC=CC=C6)OCC7=CC=CC=C7)C(C)C

DOS

IR

Vibrations