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

C31H28F3N3O5 — CID 155195292

About 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

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 155195292) has the molecular formula C31H28F3N3O5 and a molecular weight of 579.58 g/mol. Its IUPAC name is 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: 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: 155195292
• Molecular Formula: C31H28F3N3O5
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.20
• IUPAC Name: 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
• InChI: InChI=1S/C31H28F3N3O5/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/h9-15H,6-8H2,1-5H3
• InChIKey: DKVLSNCCILRYPU-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 88.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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 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 155195292) is 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 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 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.

What is the InChIKey of 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 DKVLSNCCILRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O5/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/h9-15H,6-8H2,1-5H3.

What are the key properties of 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?

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 579.58 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 155195292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).