Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

C₆₁H₆₀F₆N₆O₁₀ — CID 159828921

About Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate

Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (PubChem CID 159828921) has the molecular formula C₆₁H₆₀F₆N₆O₁₀ and a molecular weight of 1151.17 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
• PubChem CID: 159828921
• Molecular Formula: C₆₁H₆₀F₆N₆O₁₀
• Molecular Weight: 1151.17 g/mol
• Exact Mass: 1150.43
• IUPAC Name: methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C
• InChI: InChI=1S/C33H34F3N3O6.C28H26F3N3O4/c1-19-14-21(8-10-24(19)29(40)43-6)23-16-26(38(13-12-33(34,35)36)31(42)45-32(3,4)5)28-37-17-27(39(28)18-23)22-9-11-25(20(2)15-22)30(41)44-7;1-16-11-18(5-7-21(16)26(35)37-3)20-13-23(32-10-9-28(29,30)31)25-33-14-24(34(25)15-20)19-6-8-22(17(2)12-19)27(36)38-4/h8-11,14-18H,12-13H2,1-7H3;5-8,11-15,32H,9-10H2,1-4H3
• InChIKey: NNEYLDINQGTXSG-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 181.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.17
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?

The IUPAC name of Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate (CID 159828921) is methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate.

What is the SMILES notation for Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?

The canonical SMILES for Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.COC(=O)c1ccc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)OC)c(C)c4)n3c2)cc1C.

What is the InChIKey of Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?

The InChIKey is NNEYLDINQGTXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O6.C28H26F3N3O4/c1-19-14-21(8-10-24(19)29(40)43-6)23-16-26(38(13-12-33(34,35)36)31(42)45-32(3,4)5)28-37-17-27(39(28)18-23)22-9-11-25(20(2)15-22)30(41)44-7;1-16-11-18(5-7-21(16)26(35)37-3)20-13-23(32-10-9-28(29,30)31)25-33-14-24(34(25)15-20)19-6-8-22(17(2)12-19)27(36)38-4/h8-11,14-18H,12-13H2,1-7H3;5-8,11-15,32H,9-10H2,1-4H3.

What are the key properties of Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate?

Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate has a molecular weight of 1151.17 g/mol, XLogP of 13.77, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate;methyl 4-[3-(4-methoxycarbonyl-3-methylphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoate is sourced from PubChem (CID 159828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159828921 — identifiers, structure, computed properties (public domain)

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