Geometry & MOs

Info

ID:

321334

PubChem CID:

126665821

Reduced:

F3O3N5C35H38 (1)

Stoich.:

A3B3C5D35E38 (1)

Weight, g/mol:

656.255658

ΔHf, kcal/mol:

-180.52

Dipole, Da:

7.03

IP(EA), eV:

 -9.04(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CNC(=O)OC(C)(C)C)C(F)(F)F)N(C)C5CC5

DOS

IR

Vibrations