Geometry & MOs

Info

ID:

321387

PubChem CID:

126665940

Reduced:

ClO3N4H17C21 (1)

Stoich.:

AB3C4D17E21 (1)

Weight, g/mol:

638.262852

ΔHf, kcal/mol:

-0.75

Dipole, Da:

2.99

IP(EA), eV:

 -9.45(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NOC2=C1C(=O)N(N=C2C3=CC(=CC=C3)C(=O)N)C(C)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations