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

C31H42FN3O4Si — CID 67405186

IUPAC4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(C2CC2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=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)
InChIKeyZJGJKSVUQPVJBD-UHFFFAOYSA-N
MW567.78 g/mol
LogP7.15
Rot. Bonds11

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 Name4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67405186
Molecular FormulaC31H42FN3O4Si
Molecular Weight567.78 g/mol
Exact Mass567.29
IUPAC Name4-[1-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(C2CC2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=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)
InChIKeyZJGJKSVUQPVJBD-UHFFFAOYSA-N
XLogP7.15
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).