Geometry & MOs

Info

ID:	429641
PubChem CID:	135169690
Reduced:	ClOF3N9H13C19 (1)
Stoich.:	ABC3D9E13F19 (1)
Weight, g/mol:	492.13824
ΔH_f, kcal/mol:	15.21
Dipole, Da:	6.55
IP(EA), eV:	-8.47(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-aminoisoquinolin-4-yl)-N-[5-cyano-6-(1,5-dihydrotriazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1C=NN(N1)C2=C(C=C(C=N2)NC(=O)C3=C(N(N=C3)C4=NC=CN5C4=CC=C5)C(F)(F)F)Cl

DOS

IR

Vibrations