Geometry & MOs

Info

ID:	423983
PubChem CID:	135120933
Reduced:	FO2N6H21C26 (1)
Stoich.:	AB2C6D21E26 (1)
Weight, g/mol:	495.199443
ΔH_f, kcal/mol:	32.09
Dipole, Da:	6.35
IP(EA), eV:	-8.65(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-ylpyridin-4-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OC2=C(C=CC=N2)F)CN3C=C(C=N3)C(=O)NCC4=CC5=C(C=C4)C(=NC=C5)N

DOS

IR

Vibrations