Geometry & MOs

Info

ID:

437218

PubChem CID:

135216051

Reduced:

FO2N8C26H31 (1)

Stoich.:

AB2C8D26E31 (1)

Weight, g/mol:

530.275387

ΔHf, kcal/mol:

16.21

Dipole, Da:

6.01

IP(EA), eV:

 -8.8(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-tert-butyl-N-[[4-[(Z)-1-[3-(methylideneamino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazol-4-yl]prop-1-enyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

Drug info:

PubChemData

Smile

CCC(=O)N1CC(C1)NC2=NNC3=NC=CC(=C32)C4=CC(=C(C=C4)CNCC5=NOC(=N5)C(C)(C)C)F

DOS

IR

Vibrations