Geometry & MOs

Info

ID:

324401

PubChem CID:

126677591

Reduced:

FN20O23C106H169 (1)

Stoich.:

AB20C23D106E169 (1)

Weight, g/mol:

564.249646

ΔHf, kcal/mol:

-1044.49

Dipole, Da:

16.26

IP(EA), eV:

 -8.3(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S,4R)-3,4-dimethoxypiperidin-1-yl]pyrazol-1-yl]-5-hydroxy-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CCCCC[C@@](C)(C(=O)CN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCC(=O)[C@H](C)NCCC(=O)[C@H](C)NCCC(=O)[C@H](C)NCN[C@H](C)C(=O)N)NC(=O)[C@H](CC(C)C)NN[C@@H](CCC(=O)N)C(=O)CC(=O)[C@H](C)NCC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NN[C@@H](CCC(=O)O)C(=O)C(=O)[C@@](C)(CCCCC)NC(=O)[C@H](C/C(=C/C)/C=C(\C)/F)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C

DOS

IR

Vibrations