Geometry & MOs

Info

ID:

230897

PubChem CID:

87572220

Reduced:

ClO2S2N3F4H18C21 (2)

Stoich.:

AB2C2D3E4F18G21 (2)

Weight, g/mol:

461.139877

ΔHf, kcal/mol:

-410.86

Dipole, Da:

2.95

IP(EA), eV:

 -8.62(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,3S,4S)-3-[[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=C(C=CC(=C4)C(F)(F)F)Cl)C.C1CN(CCN1C2=NC(=CS2)C3=CC(=C(C=C3)F)F)S(=O)(=O)C4=C(C=CC(=C4)C(F)(F)F)Cl

DOS

IR

Vibrations