methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C32H36F3N3O6 — CID 123349286

About methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 123349286) has the molecular formula C32H36F3N3O6 and a molecular weight of 615.65 g/mol. Its IUPAC name is methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 123349286
• Molecular Formula: C32H36F3N3O6
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.26
• IUPAC Name: methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: CCOc1cccc(Oc2cc(N(CCC(F)(F)F)C(O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)c1
• InChI: InChI=1S/C32H36F3N3O6/c1-7-42-22-9-8-10-23(16-22)43-24-17-26(37(14-13-32(33,34)35)30(40)44-31(3,4)5)28-36-18-27(38(28)19-24)21-11-12-25(20(2)15-21)29(39)41-6/h8-12,15-19,30,40H,7,13-14H2,1-6H3
• InChIKey: OZUSFXYYKPHTLT-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The IUPAC name of methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 123349286) is methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

What is the SMILES notation for methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The canonical SMILES for methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is CCOc1cccc(Oc2cc(N(CCC(F)(F)F)C(O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)c1.

What is the InChIKey of methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The InChIKey is OZUSFXYYKPHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O6/c1-7-42-22-9-8-10-23(16-22)43-24-17-26(37(14-13-32(33,34)35)30(40)44-31(3,4)5)28-36-18-27(38(28)19-24)21-11-12-25(20(2)15-21)29(39)41-6/h8-12,15-19,30,40H,7,13-14H2,1-6H3.

What are the key properties of methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 615.65 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(3-ethoxyphenoxy)-8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 123349286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).