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

C29H24F3N3O5 — CID 155195203

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)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid (PubChem CID 155195203) has the molecular formula C29H24F3N3O5 and a molecular weight of 551.52 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.

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
• PubChem CID: 155195203
• Molecular Formula: C29H24F3N3O5
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.17
• 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
• SMILES: CCOc1cc(C(=O)O)c(F)c(OCC)c1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12
• InChI: InChI=1S/C29H24F3N3O5/c1-5-38-23-11-19(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/h7-13H,5-6H2,1-4H3,(H,36,37)
• InChIKey: PQQOBFYSPPVYQB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 155195203) 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.

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?

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 is CCOc1cc(C(=O)O)c(F)c(OCC)c1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12.

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?

The InChIKey is PQQOBFYSPPVYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c1-5-38-23-11-19(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/h7-13H,5-6H2,1-4H3,(H,36,37).

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)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid has a molecular weight of 551.52 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 155195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).