Geometry & MOs

Info

ID:

228914

PubChem CID:

87566207

Reduced:

N7O8C51H63 (1)

Stoich.:

A7B8C51D63 (1)

Weight, g/mol:

514.155193

ΔHf, kcal/mol:

-294.87

Dipole, Da:

8.6

IP(EA), eV:

 -8.21(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C2=CC=C(C=C2)CN(CC3=CC=C(C=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)C6=CC=CC=C6)NC(=O)OC

DOS

IR

Vibrations