4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid

C25H28FN3O3S — CID 130278906

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid (PubChem CID 130278906) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid
• PubChem CID: 130278906
• Molecular Formula: C25H28FN3O3S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.18
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3csc(C(=O)O)c3)cn(CCCCCCCCF)c2c1
• InChI: InChI=1S/C25H28FN3O3S/c1-16-23(17(2)32-28-16)18-11-21-24(27-13-18)20(19-12-22(25(30)31)33-15-19)14-29(21)10-8-6-4-3-5-7-9-26/h11-15H,3-10H2,1-2H3,(H,30,31)
• InChIKey: JQZZWONMMMGVLA-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid (CID 130278906) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid is Cc1noc(C)c1-c1cnc2c(-c3csc(C(=O)O)c3)cn(CCCCCCCCF)c2c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid?

The InChIKey is JQZZWONMMMGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-16-23(17(2)32-28-16)18-11-21-24(27-13-18)20(19-12-22(25(30)31)33-15-19)14-29(21)10-8-6-4-3-5-7-9-26/h11-15H,3-10H2,1-2H3,(H,30,31).

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(8-fluorooctyl)pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 130278906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).