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

C50H53BrF6N6O8 — CID 158906154

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

methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 158906154) has the molecular formula C50H53BrF6N6O8 and a molecular weight of 1059.90 g/mol. Its IUPAC name is methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 158906154
• Molecular Formula: C50H53BrF6N6O8
• Molecular Weight: 1059.90 g/mol
• Exact Mass: 1058.30
• IUPAC Name: methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: C=Cc1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1.COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(Br)cn23)cc1C
• InChI: InChI=1S/C26H28F3N3O4.C24H25BrF3N3O4/c1-7-17-13-20(31(11-10-26(27,28)29)24(34)36-25(3,4)5)22-30-14-21(32(22)15-17)18-8-9-19(16(2)12-18)23(33)35-6;1-14-10-15(6-7-17(14)21(32)34-5)19-12-29-20-18(11-16(25)13-31(19)20)30(9-8-24(26,27)28)22(33)35-23(2,3)4/h7-9,12-15H,1,10-11H2,2-6H3;6-7,10-13H,8-9H2,1-5H3
• InChIKey: JGBLJIJHSAVDRA-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 146.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.90
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 158906154) is methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

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

The canonical SMILES for methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is C=Cc1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1.COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(Br)cn23)cc1C.

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

The InChIKey is JGBLJIJHSAVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4.C24H25BrF3N3O4/c1-7-17-13-20(31(11-10-26(27,28)29)24(34)36-25(3,4)5)22-30-14-21(32(22)15-17)18-8-9-19(16(2)12-18)23(33)35-6;1-14-10-15(6-7-17(14)21(32)34-5)19-12-29-20-18(11-16(25)13-31(19)20)30(9-8-24(26,27)28)22(33)35-23(2,3)4/h7-9,12-15H,1,10-11H2,2-6H3;6-7,10-13H,8-9H2,1-5H3.

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

methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 1059.90 g/mol, XLogP of 12.99, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-bromo-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 158906154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).