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

C51H54F6N6O8 — CID 158321835

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

4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 158321835) has the molecular formula C51H54F6N6O8 and a molecular weight of 993.01 g/mol. Its IUPAC name is 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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: 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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: 158321835
• Molecular Formula: C51H54F6N6O8
• Molecular Weight: 993.01 g/mol
• Exact Mass: 992.39
• IUPAC Name: 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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)O)c(C)c3)n2c1.C=Cc1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1
• InChI: InChI=1S/C26H28F3N3O4.C25H26F3N3O4/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;1-6-16-12-19(30(10-9-25(26,27)28)23(34)35-24(3,4)5)21-29-13-20(31(21)14-16)17-7-8-18(22(32)33)15(2)11-17/h7-9,12-15H,1,10-11H2,2-6H3;6-8,11-14H,1,9-10H2,2-5H3,(H,32,33)
• InChIKey: GOYFNGCGOAUGNA-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 157.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.01
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 158321835) is 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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)O)c(C)c3)n2c1.C=Cc1cc(N(CCC(F)(F)F)C(=O)OC(C)(C)C)c2ncc(-c3ccc(C(=O)OC)c(C)c3)n2c1.

What is the InChIKey of 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 GOYFNGCGOAUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4.C25H26F3N3O4/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;1-6-16-12-19(30(10-9-25(26,27)28)23(34)35-24(3,4)5)21-29-13-20(31(21)14-16)17-7-8-18(22(32)33)15(2)11-17/h7-9,12-15H,1,10-11H2,2-6H3;6-8,11-14H,1,9-10H2,2-5H3,(H,32,33).

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

4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 993.01 g/mol, XLogP of 12.78, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-ethenyl-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 158321835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).