4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid

C26H28F3N3O5 — CID 175251138

About 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid

4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid (PubChem CID 175251138) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
• PubChem CID: 175251138
• Molecular Formula: C26H28F3N3O5
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid
• SMILES: CCc1ccn2c(CC3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C(=O)O)c(F)c3F)nc2c1
• InChI: InChI=1S/C26H28F3N3O5/c1-5-14-6-7-32-18(11-15-13-31(8-9-36-15)25(35)37-26(2,3)4)23(30-19(32)10-14)20-17(27)12-16(24(33)34)21(28)22(20)29/h6-7,10,12,15H,5,8-9,11,13H2,1-4H3,(H,33,34)
• InChIKey: IUZGLFGZSYOZKG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The IUPAC name of 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid (CID 175251138) is 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid.

What is the SMILES notation for 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The canonical SMILES for 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid is CCc1ccn2c(CC3CN(C(=O)OC(C)(C)C)CCO3)c(-c3c(F)cc(C(=O)O)c(F)c3F)nc2c1.

What is the InChIKey of 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

The InChIKey is IUZGLFGZSYOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-5-14-6-7-32-18(11-15-13-31(8-9-36-15)25(35)37-26(2,3)4)23(30-19(32)10-14)20-17(27)12-16(24(33)34)21(28)22(20)29/h6-7,10,12,15H,5,8-9,11,13H2,1-4H3,(H,33,34).

What are the key properties of 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid?

4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid has a molecular weight of 519.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-ethyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2,3,5-trifluorobenzoic acid is sourced from PubChem (CID 175251138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).