4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C31H41ClFN3O4Si — CID 67403925

About 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67403925) has the molecular formula C31H41ClFN3O4Si and a molecular weight of 602.22 g/mol. Its IUPAC name is 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
• PubChem CID: 67403925
• Molecular Formula: C31H41ClFN3O4Si
• Molecular Weight: 602.22 g/mol
• Exact Mass: 601.25
• IUPAC Name: 4-[1-[5-chloro-3-cyclopropyl-1-(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(Cl)cc2c(C3CC3)nn(COCC[Si](C)(C)C)c12
• InChI: InChI=1S/C31H41ClFN3O4Si/c1-21(40-19-31(23-7-9-25(33)10-8-23)11-13-35(14-12-31)30(37)38)26-17-24(32)18-27-28(22-5-6-22)34-36(29(26)27)20-39-15-16-41(2,3)4/h7-10,17-18,21-22H,5-6,11-16,19-20H2,1-4H3,(H,37,38)
• InChIKey: ZODHDYOIIOAXLE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.22
LogP ≤ 5	7.81
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-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The IUPAC name of 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67403925) is 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[1-[5-chloro-3-cyclopropyl-1-(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(Cl)cc2c(C3CC3)nn(COCC[Si](C)(C)C)c12.

What is the InChIKey of 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

The InChIKey is ZODHDYOIIOAXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClFN3O4Si/c1-21(40-19-31(23-7-9-25(33)10-8-23)11-13-35(14-12-31)30(37)38)26-17-24(32)18-27-28(22-5-6-22)34-36(29(26)27)20-39-15-16-41(2,3)4/h7-10,17-18,21-22H,5-6,11-16,19-20H2,1-4H3,(H,37,38).

What are the key properties of 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?

4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 602.22 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-chloro-3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67403925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).