Geometry & MOs

Info

ID:	429895
PubChem CID:	135169949
Reduced:	O2F3N4H21C22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	428.100872
ΔH_f, kcal/mol:	-153.42
Dipole, Da:	4.15
IP(EA), eV:	-8.31(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(6-cyano-5-fluoro-1,2-dihydropyridin-3-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C/N)/C(=NC1=CN=C(C2=CC=CC=C21)N3C(=CC=C3C)C)C(F)(F)F

DOS

IR

Vibrations