Geometry & MOs

Info

ID:	298053
PubChem CID:	117647403
Reduced:	F4O4N5C24H29 (1)
Stoich.:	A4B4C5D24E29 (1)
Weight, g/mol:	479.214424
ΔH_f, kcal/mol:	-373.95
Dipole, Da:	7.74
IP(EA), eV:	-8.68(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-6-(3,4-difluoroanilino)-3-fluoropyridin-2-yl]amino]cyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC2=C(C=C(C(=N2)NC3=CC(=CC=C3)OC(F)(F)F)C(=O)N)F

DOS

IR

Vibrations