4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C86H88BBrF9N9O17 — CID 158716657

About 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 158716657) has the molecular formula C86H88BBrF9N9O17 and a molecular weight of 1781.39 g/mol. Its IUPAC name is 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

• Compound Name: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• PubChem CID: 158716657
• Molecular Formula: C86H88BBrF9N9O17
• Molecular Weight: 1781.39 g/mol
• Exact Mass: 1779.54
• IUPAC Name: 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• SMILES: CCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1noc(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(-c2cn(C3CCOCC3)c3ncc(Br)cc23)c(OC(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N3O5.C26H24F3N3O5.C21H18BrF3N2O4.C12H20BNO3/c1-4-22-24(15(2)38-32-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30;1-3-21-23(14(2)37-31-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29;1-29-20(28)12-2-3-15(18(8-12)31-21(23,24)25)17-11-27(14-4-6-30-7-5-14)19-16(17)9-13(22)10-26-19;1-7-9-10(8(2)15-14-9)13-16-11(3,4)12(5,6)17-13/h5-6,11-14,18H,4,7-10H2,1-3H3;4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34);2-3,8-11,14H,4-7H2,1H3;7H2,1-6H3
• InChIKey: IJJXKLHCBYQFLU-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 295.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.39
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The IUPAC name of 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 158716657) is 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

What is the SMILES notation for 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The canonical SMILES for 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is CCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)OC)cc1OC(F)(F)F)cn2C1CCOCC1.CCc1noc(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(-c2cn(C3CCOCC3)c3ncc(Br)cc23)c(OC(F)(F)F)c1.

What is the InChIKey of 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The InChIKey is IJJXKLHCBYQFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5.C26H24F3N3O5.C21H18BrF3N2O4.C12H20BNO3/c1-4-22-24(15(2)38-32-22)17-11-20-21(14-33(25(20)31-13-17)18-7-9-36-10-8-18)19-6-5-16(26(34)35-3)12-23(19)37-27(28,29)30;1-3-21-23(14(2)37-31-21)16-10-19-20(13-32(24(19)30-12-16)17-6-8-35-9-7-17)18-5-4-15(25(33)34)11-22(18)36-26(27,28)29;1-29-20(28)12-2-3-15(18(8-12)31-21(23,24)25)17-11-27(14-4-6-30-7-5-14)19-16(17)9-13(22)10-26-19;1-7-9-10(8(2)15-14-9)13-16-11(3,4)12(5,6)17-13/h5-6,11-14,18H,4,7-10H2,1-3H3;4-5,10-13,17H,3,6-9H2,1-2H3,(H,33,34);2-3,8-11,14H,4-7H2,1H3;7H2,1-6H3.

What are the key properties of 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 1781.39 g/mol, XLogP of 19.79, 18 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid;3-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole;methyl 4-[5-bromo-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate;methyl 4-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 158716657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).