ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate

C31H37F2N3O6 — CID 167617551

About ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate

ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate (PubChem CID 167617551) has the molecular formula C31H37F2N3O6 and a molecular weight of 585.65 g/mol. Its IUPAC name is ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate
• PubChem CID: 167617551
• Molecular Formula: C31H37F2N3O6
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.27
• IUPAC Name: ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CCCOc2ccn3c(-c4cc(OC)c(C(=O)CC5CC5)c(OC(F)F)c4)cnc3c2)CC1
• InChI: InChI=1S/C31H37F2N3O6/c1-3-40-30(38)21-7-11-35(12-8-21)10-4-14-41-23-9-13-36-24(19-34-28(36)18-23)22-16-26(39-2)29(25(37)15-20-5-6-20)27(17-22)42-31(32)33/h9,13,16-21,31H,3-8,10-12,14-15H2,1-2H3
• InChIKey: LYRIPTNZDCJCBC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate (CID 167617551) is ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCOc2ccn3c(-c4cc(OC)c(C(=O)CC5CC5)c(OC(F)F)c4)cnc3c2)CC1.

What is the InChIKey of ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate?

The InChIKey is LYRIPTNZDCJCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O6/c1-3-40-30(38)21-7-11-35(12-8-21)10-4-14-41-23-9-13-36-24(19-34-28(36)18-23)22-16-26(39-2)29(25(37)15-20-5-6-20)27(17-22)42-31(32)33/h9,13,16-21,31H,3-8,10-12,14-15H2,1-2H3.

What are the key properties of ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate?

ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate has a molecular weight of 585.65 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 167617551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).