4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate

C84H76BF8N9O13 — CID 167697868

About 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate (PubChem CID 167697868) has the molecular formula C84H76BF8N9O13 and a molecular weight of 1582.38 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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate
• PubChem CID: 167697868
• Molecular Formula: C84H76BF8N9O13
• Molecular Weight: 1582.38 g/mol
• Exact Mass: 1581.55
• IUPAC Name: 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(OCC)c(-c2cn(-c3ccc(F)cc3F)c3ncc(-c4c(C)noc4C)cc23)c(OCC)c1F.CCOc1cc(C(=O)O)c(F)c(OCC)c1-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/C31H28F3N3O5.C29H24F3N3O5.C24H24BF2N3O3/c1-6-39-25-13-21(31(38)41-8-3)28(34)29(40-7-2)27(25)22-15-37(24-10-9-19(32)12-23(24)33)30-20(22)11-18(14-35-30)26-16(4)36-42-17(26)5;1-5-38-23-11-19(29(36)37)26(32)27(39-6-2)25(23)20-13-35(22-8-7-17(30)10-21(22)31)28-18(20)9-16(12-33-28)24-14(3)34-40-15(24)4;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/h9-15H,6-8H2,1-5H3;7-13H,5-6H2,1-4H3,(H,36,37);7-12H,1-6H3
• InChIKey: XYAPQMVFFMXMOU-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 250.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.38
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate (CID 167697868) is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate is CCOC(=O)c1cc(OCC)c(-c2cn(-c3ccc(F)cc3F)c3ncc(-c4c(C)noc4C)cc23)c(OCC)c1F.CCOc1cc(C(=O)O)c(F)c(OCC)c1-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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate?

The InChIKey is XYAPQMVFFMXMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O5.C29H24F3N3O5.C24H24BF2N3O3/c1-6-39-25-13-21(31(38)41-8-3)28(34)29(40-7-2)27(25)22-15-37(24-10-9-19(32)12-23(24)33)30-20(22)11-18(14-35-30)26-16(4)36-42-17(26)5;1-5-38-23-11-19(29(36)37)26(32)27(39-6-2)25(23)20-13-35(22-8-7-17(30)10-21(22)31)28-18(20)9-16(12-33-28)24-14(3)34-40-15(24)4;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/h9-15H,6-8H2,1-5H3;7-13H,5-6H2,1-4H3,(H,36,37);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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate?

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate has a molecular weight of 1582.38 g/mol, XLogP of 19.11, 20 rotatable bonds, 1 hydrogen bond donors, and 21 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]-3,5-diethoxy-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]-3,5-diethoxy-2-fluorobenzoate is sourced from PubChem (CID 167697868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).