Geometry & MOs

Info

ID:

321388

PubChem CID:

126665942

Reduced:

O3F4N6C33H34 (1)

Stoich.:

A3B4C6D33E34 (1)

Weight, g/mol:

638.262852

ΔHf, kcal/mol:

-192.72

Dipole, Da:

8.04

IP(EA), eV:

 -9.51(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[(S)-(cyclopropylmethylamino)-pyridin-4-ylmethyl]-(2-fluorophenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)N(C3=CC=CC=C3F)[C@@H](C4=CC=NC=C4)N(C)C5CC5

DOS

IR

Vibrations