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

C25H26FN5O3 — CID 130278146

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

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid (PubChem CID 130278146) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 130278146
• Molecular Formula: C25H26FN5O3
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ncc(C(=O)O)cn3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C25H26FN5O3/c1-14-21(15(2)34-30-14)17-8-20-22(27-9-17)19(23-28-10-18(11-29-23)24(32)33)13-31(20)12-16-4-6-25(3,26)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3,(H,32,33)
• InChIKey: CSTYTELGPOFQOG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid (CID 130278146) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid is Cc1noc(C)c1-c1cnc2c(-c3ncc(C(=O)O)cn3)cn(CC3CCC(C)(F)CC3)c2c1.

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

The InChIKey is CSTYTELGPOFQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-14-21(15(2)34-30-14)17-8-20-22(27-9-17)19(23-28-10-18(11-29-23)24(32)33)13-31(20)12-16-4-6-25(3,26)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3,(H,32,33).

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

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 130278146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).