4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C29H39ClFN3O5Si — CID 67405171

IUPAC4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCOCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C29H39ClFN3O5Si/c1-37-18-26(25-16-23(30)15-21-17-34(32-27(21)25)20-38-13-14-40(2,3)4)39-19-29(22-5-7-24(31)8-6-22)9-11-33(12-10-29)28(35)36/h5-8,15-17,26H,9-14,18-20H2,1-4H3,(H,35,36)
InChIKeyNDNZKFYUQZFTKE-UHFFFAOYSA-N
MW592.18 g/mol
LogP6.56
Rot. Bonds12

About 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67405171) has the molecular formula C29H39ClFN3O5Si and a molecular weight of 592.18 g/mol. Its IUPAC name is 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67405171
Molecular FormulaC29H39ClFN3O5Si
Molecular Weight592.18 g/mol
Exact Mass591.23
IUPAC Name4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCOCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C29H39ClFN3O5Si/c1-37-18-26(25-16-23(30)15-21-17-34(32-27(21)25)20-38-13-14-40(2,3)4)39-19-29(22-5-7-24(31)8-6-22)9-11-33(12-10-29)28(35)36/h5-8,15-17,26H,9-14,18-20H2,1-4H3,(H,35,36)
InChIKeyNDNZKFYUQZFTKE-UHFFFAOYSA-N
XLogP6.56
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.18
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67405171) is 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is COCC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn(COCC[Si](C)(C)C)nc12.
What is the InChIKey of 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is NDNZKFYUQZFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN3O5Si/c1-37-18-26(25-16-23(30)15-21-17-34(32-27(21)25)20-38-13-14-40(2,3)4)39-19-29(22-5-7-24(31)8-6-22)9-11-33(12-10-29)28(35)36/h5-8,15-17,26H,9-14,18-20H2,1-4H3,(H,35,36).
What are the key properties of 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 592.18 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67405171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).