Geometry & MOs

Info

ID:

80095

PubChem CID:

49832903

Reduced:

O2F3N7H26C28 (1)

Stoich.:

A2B3C7D26E28 (1)

Weight, g/mol:

642.146143

ΔHf, kcal/mol:

-133.42

Dipole, Da:

4.83

IP(EA), eV:

 -8.51(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)N2CC[C@@H](C2)O)N3C4=C5C=C(C=CC5=NC=C4N(C3=O)C)C6=CC(=C(N=C6)NC)C(F)(F)F

DOS

IR

Vibrations