Geometry & MOs

Info

ID:

321258

PubChem CID:

126665618

Reduced:

FSO4N7C40H44 (1)

Stoich.:

ABC4D7E40F44 (1)

Weight, g/mol:

594.200251

ΔHf, kcal/mol:

-46.23

Dipole, Da:

8.49

IP(EA), eV:

 -8.61(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-[amino-[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C#N)C(=O)NC3=C(C=CC(=C3)C(CCC4CC4)(C5=CC=C(C=C5)C#N)N[S@](=O)C(C)(C)C)F

DOS

IR

Vibrations