4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C31H42FN3O4Si — CID 67405186

About 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67405186) has the molecular formula C31H42FN3O4Si and a molecular weight of 567.78 g/mol. Its IUPAC name is 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
• PubChem CID: 67405186
• Molecular Formula: C31H42FN3O4Si
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.29
• IUPAC Name: 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
• SMILES: CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(C2CC2)cc2cn(COCC[Si](C)(C)C)nc12
• InChI: InChI=1S/C31H42FN3O4Si/c1-22(39-20-31(26-7-9-27(32)10-8-26)11-13-34(14-12-31)30(36)37)28-18-24(23-5-6-23)17-25-19-35(33-29(25)28)21-38-15-16-40(2,3)4/h7-10,17-19,22-23H,5-6,11-16,20-21H2,1-4H3,(H,36,37)
• InChIKey: ZJGJKSVUQPVJBD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The IUPAC name of 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67405186) is 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(C2CC2)cc2cn(COCC[Si](C)(C)C)nc12.

What is the InChIKey of 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The InChIKey is ZJGJKSVUQPVJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O4Si/c1-22(39-20-31(26-7-9-27(32)10-8-26)11-13-34(14-12-31)30(36)37)28-18-24(23-5-6-23)17-25-19-35(33-29(25)28)21-38-15-16-40(2,3)4/h7-10,17-19,22-23H,5-6,11-16,20-21H2,1-4H3,(H,36,37).

What are the key properties of 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 567.78 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67405186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).