Geometry & MOs

Info

ID:

321274

PubChem CID:

126665645

Reduced:

SF4O4N7C44H51 (1)

Stoich.:

AB4C4D7E44F51 (1)

Weight, g/mol:

601.26646

ΔHf, kcal/mol:

-249.62

Dipole, Da:

7.29

IP(EA), eV:

 -8.76(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)N(C1=NC=CC2=C1C=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(=O)NC4=C(C=CC(=C4)C(CCC5CC5)(C6=CC=NC=C6)N[S@](=O)C(C)(C)C)F)C(=O)OC(C)(C)C

DOS

IR

Vibrations