Geometry & MOs

Info

ID:

230217

PubChem CID:

87570442

Reduced:

O5N12C43H66 (1)

Stoich.:

A5B12C43D66 (1)

Weight, g/mol:

687.158876

ΔHf, kcal/mol:

-69.71

Dipole, Da:

9.09

IP(EA), eV:

 -8.3(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(difluoromethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1CCN(C1)CCCNC2=C3C4=C(C(=C2)C(=O)NC3=O)C(=C(C(=C4C(=O)NNCCCN5CCCC5)C(=O)O)NCCCN6CCCC6)/C(=N/NCCCN7CCCC7)/N

DOS

IR

Vibrations