4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate

C80H68BF8N9O11 — CID 162208455

About 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate (PubChem CID 162208455) has the molecular formula C80H68BF8N9O11 and a molecular weight of 1494.27 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate
• PubChem CID: 162208455
• Molecular Formula: C80H68BF8N9O11
• Molecular Weight: 1494.27 g/mol
• Exact Mass: 1493.50
• IUPAC Name: 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(OCC)c(-c2cn(-c3ccc(F)cc3F)c3ncc(-c4c(C)noc4C)cc23)cc1F.CCOc1cc(C(=O)O)c(F)cc1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12.Cc1noc(C)c1-c1cnc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2-c1ccc(F)cc1F
• InChI: InChI=1S/C29H24F3N3O4.C27H20F3N3O4.C24H24BF2N3O3/c1-5-37-26-12-21(29(36)38-6-2)23(31)11-19(26)22-14-35(25-8-7-18(30)10-24(25)32)28-20(22)9-17(13-33-28)27-15(3)34-39-16(27)4;1-4-36-24-10-19(27(34)35)21(29)9-17(24)20-12-33(23-6-5-16(28)8-22(23)30)26-18(20)7-15(11-31-26)25-13(2)32-37-14(25)3;1-13-21(14(2)31-29-13)15-9-17-18(25-32-23(3,4)24(5,6)33-25)12-30(22(17)28-11-15)20-8-7-16(26)10-19(20)27/h7-14H,5-6H2,1-4H3;5-12H,4H2,1-3H3,(H,34,35);7-12H,1-6H3
• InChIKey: ZSNCIIQXAJSYLI-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 232.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.27
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate?

The IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate (CID 162208455) is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate.

What is the SMILES notation for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate?

The canonical SMILES for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate is CCOC(=O)c1cc(OCC)c(-c2cn(-c3ccc(F)cc3F)c3ncc(-c4c(C)noc4C)cc23)cc1F.CCOc1cc(C(=O)O)c(F)cc1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12.Cc1noc(C)c1-c1cnc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2-c1ccc(F)cc1F.

What is the InChIKey of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate?

The InChIKey is ZSNCIIQXAJSYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4.C27H20F3N3O4.C24H24BF2N3O3/c1-5-37-26-12-21(29(36)38-6-2)23(31)11-19(26)22-14-35(25-8-7-18(30)10-24(25)32)28-20(22)9-17(13-33-28)27-15(3)34-39-16(27)4;1-4-36-24-10-19(27(34)35)21(29)9-17(24)20-12-33(23-6-5-16(28)8-22(23)30)26-18(20)7-15(11-31-26)25-13(2)32-37-14(25)3;1-13-21(14(2)31-29-13)15-9-17-18(25-32-23(3,4)24(5,6)33-25)12-30(22(17)28-11-15)20-8-7-16(26)10-19(20)27/h7-14H,5-6H2,1-4H3;5-12H,4H2,1-3H3,(H,34,35);7-12H,1-6H3.

What are the key properties of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate?

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate has a molecular weight of 1494.27 g/mol, XLogP of 18.31, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid;4-[1-(2,4-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;ethyl 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 162208455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).