4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid

C26H25F2N3O3 — CID 118059447

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (PubChem CID 118059447) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
• PubChem CID: 118059447
• Molecular Formula: C26H25F2N3O3
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)18-11-22-24(29-12-18)20(17-6-7-19(25(32)33)21(27)10-17)13-31(22)14-26(28)8-4-3-5-9-26/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,32,33)
• InChIKey: SJFTVKYFXOQBJX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (CID 118059447) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?

The InChIKey is SJFTVKYFXOQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)18-11-22-24(29-12-18)20(17-6-7-19(25(32)33)21(27)10-17)13-31(22)14-26(28)8-4-3-5-9-26/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,32,33).

What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid has a molecular weight of 465.50 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118059447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).