Geometry & MOs

Info

ID:	298023
PubChem CID:	117647145
Reduced:	FO3N9C27H34 (1)
Stoich.:	AB3C9D27E34 (1)
Weight, g/mol:	508.234665
ΔH_f, kcal/mol:	-50.1
Dipole, Da:	3.73
IP(EA), eV:	-8.74(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(3R,4R)-4-[[5-cyano-3-fluoro-6-[[5-(4-methylpyrazol-1-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]oxan-3-yl]carbamate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC1=C(C=C(C=N1)NC2=NC(=C(C=C2C#N)F)N[C@H](C3CCC3)[C@H](C)NC(=O)OC(C)(C)C)N4C=CN=N4

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC1=C(C=C(C=N1)NC2=NC(=C(C=C2C#N)F)N[C@H](C3CCC3)[C@H](C)NC(=O)OC(C)(C)C)N4C=CN=N4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):