1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone

C29H33F2N3O4 — CID 167666458

About 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone

1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone (PubChem CID 167666458) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
• PubChem CID: 167666458
• Molecular Formula: C29H33F2N3O4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
• SMILES: COc1cc(-c2cnc3cc(OCCCN4CCC45CCC5)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C29H33F2N3O4/c1-36-24-15-20(16-25(38-28(30)31)27(24)23(35)14-19-4-5-19)22-18-32-26-17-21(6-11-34(22)26)37-13-3-10-33-12-9-29(33)7-2-8-29/h6,11,15-19,28H,2-5,7-10,12-14H2,1H3
• InChIKey: SSGQYRKQWZVLNY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 65.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone?

The IUPAC name of 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone (CID 167666458) is 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone.

What is the SMILES notation for 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone?

The canonical SMILES for 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone is COc1cc(-c2cnc3cc(OCCCN4CCC45CCC5)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

What is the InChIKey of 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone?

The InChIKey is SSGQYRKQWZVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-36-24-15-20(16-25(38-28(30)31)27(24)23(35)14-19-4-5-19)22-18-32-26-17-21(6-11-34(22)26)37-13-3-10-33-12-9-29(33)7-2-8-29/h6,11,15-19,28H,2-5,7-10,12-14H2,1H3.

What are the key properties of 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone?

1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone has a molecular weight of 525.60 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-(1-azaspiro[3.3]heptan-1-yl)propoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone is sourced from PubChem (CID 167666458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).