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

C57H56F6N6O8 — CID 157353277

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

methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 157353277) has the molecular formula C57H56F6N6O8 and a molecular weight of 1067.10 g/mol. Its IUPAC name is methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 157353277
• Molecular Formula: C57H56F6N6O8
• Molecular Weight: 1067.10 g/mol
• Exact Mass: 1066.41
• IUPAC Name: methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccccc4OC)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4OC)cn23)cc1C
• InChI: InChI=1S/C31H32F3N3O5.C26H24F3N3O3/c1-19-15-20(11-12-22(19)28(38)41-6)25-17-35-27-24(36(14-13-31(32,33)34)29(39)42-30(2,3)4)16-21(18-37(25)27)23-9-7-8-10-26(23)40-5;1-16-12-17(8-9-19(16)25(33)35-3)22-14-31-24-21(30-11-10-26(27,28)29)13-18(15-32(22)24)20-6-4-5-7-23(20)34-2/h7-12,15-18H,13-14H2,1-6H3;4-9,12-15,30H,10-11H2,1-3H3
• InChIKey: BHTYYCVYYNPCSP-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.10
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 157353277) is methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

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

The canonical SMILES for methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(-c4ccccc4OC)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4OC)cn23)cc1C.

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

The InChIKey is BHTYYCVYYNPCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O5.C26H24F3N3O3/c1-19-15-20(11-12-22(19)28(38)41-6)25-17-35-27-24(36(14-13-31(32,33)34)29(39)42-30(2,3)4)16-21(18-37(25)27)23-9-7-8-10-26(23)40-5;1-16-12-17(8-9-19(16)25(33)35-3)22-14-31-24-21(30-11-10-26(27,28)29)13-18(15-32(22)24)20-6-4-5-7-23(20)34-2/h7-12,15-18H,13-14H2,1-6H3;4-9,12-15,30H,10-11H2,1-3H3.

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

methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 1067.10 g/mol, XLogP of 13.60, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 157353277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).