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

C24H24FN3O3S — CID 118059601

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

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid (PubChem CID 118059601) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid
• PubChem CID: 118059601
• Molecular Formula: C24H24FN3O3S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.15
• IUPAC Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)s3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C24H24FN3O3S/c1-14-21(15(2)31-27-14)16-10-18-22(26-11-16)17(19-6-7-20(32-19)23(29)30)12-28(18)13-24(25)8-4-3-5-9-24/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,29,30)
• InChIKey: DBJOKVZWLNCFET-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid (CID 118059601) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)s3)cn(CC3(F)CCCCC3)c2c1.

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

The InChIKey is DBJOKVZWLNCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-14-21(15(2)31-27-14)16-10-18-22(26-11-16)17(19-6-7-20(32-19)23(29)30)12-28(18)13-24(25)8-4-3-5-9-24/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,29,30).

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

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118059601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).