3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid

C27H20F3N3O4 — CID 158420444

About 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid

3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid (PubChem CID 158420444) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid
• PubChem CID: 158420444
• Molecular Formula: C27H20F3N3O4
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.14
• IUPAC Name: 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(F)cc(C(=O)O)cc1OCC(F)F)cn2-c1ccccc1
• InChI: InChI=1S/C27H20F3N3O4/c1-14-24(15(2)37-32-14)17-8-19-20(12-33(26(19)31-11-17)18-6-4-3-5-7-18)25-21(28)9-16(27(34)35)10-22(25)36-13-23(29)30/h3-12,23H,13H2,1-2H3,(H,34,35)
• InChIKey: HAKRPMUCDHYZBJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid?

The IUPAC name of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid (CID 158420444) is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid.

What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid?

The canonical SMILES for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(F)cc(C(=O)O)cc1OCC(F)F)cn2-c1ccccc1.

What is the InChIKey of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid?

The InChIKey is HAKRPMUCDHYZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-14-24(15(2)37-32-14)17-8-19-20(12-33(26(19)31-11-17)18-6-4-3-5-7-18)25-21(28)9-16(27(34)35)10-22(25)36-13-23(29)30/h3-12,23H,13H2,1-2H3,(H,34,35).

What are the key properties of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid?

3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid has a molecular weight of 507.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 158420444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).