Geometry & MOs

Info

ID:

438831

PubChem CID:

135228588

Reduced:

FSO5N6C32H39 (1)

Stoich.:

ABC5D6E32F39 (1)

Weight, g/mol:

622.237368

ΔHf, kcal/mol:

-177.92

Dipole, Da:

5.13

IP(EA), eV:

 -8.74(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutyl-2-methylbutanamide

Drug info:

PubChemData

Smile

CC[C@@H](CO[C@@H](CN1C2=C(C(=C(S2)N3C=CC=N3)C)C(=O)N(C1=O)C(C)(C)C(=O)NC(C)CC)C4=C(C=CC(=C4)F)OC)C#N

DOS

IR

Vibrations