3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile

C22H20ClF2N3O2 — CID 159330121

About 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile

3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile (PubChem CID 159330121) has the molecular formula C22H20ClF2N3O2 and a molecular weight of 431.87 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile.

Molecular Properties

• Compound Name: 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile
• PubChem CID: 159330121
• Molecular Formula: C22H20ClF2N3O2
• Molecular Weight: 431.87 g/mol
• Exact Mass: 431.12
• IUPAC Name: 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile
• SMILES: Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)CC(CCl)CC#N)n2c1
• InChI: InChI=1S/C22H20ClF2N3O2/c1-13-8-20(30-12-16-17(24)4-3-5-18(16)25)22-27-14(2)21(28(22)11-13)19(29)9-15(10-23)6-7-26/h3-5,8,11,15H,6,9-10,12H2,1-2H3
• InChIKey: LEWGJSVQBKRCEQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile?

The IUPAC name of 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile (CID 159330121) is 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile.

What is the SMILES notation for 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile?

The canonical SMILES for 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile is Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)CC(CCl)CC#N)n2c1.

What is the InChIKey of 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile?

The InChIKey is LEWGJSVQBKRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2/c1-13-8-20(30-12-16-17(24)4-3-5-18(16)25)22-27-14(2)21(28(22)11-13)19(29)9-15(10-23)6-7-26/h3-5,8,11,15H,6,9-10,12H2,1-2H3.

What are the key properties of 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile?

3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile has a molecular weight of 431.87 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloromethyl)-5-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]-5-oxopentanenitrile is sourced from PubChem (CID 159330121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).