N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine

C22H36FN5OSi — CID 155573419

IUPACN-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NCc2cn(COCC[Si](C)(C)C)nc2N)CC1
InChIInChI=1S/C22H36FN5OSi/c1-17-6-5-7-20(23)21(17)27-10-8-19(9-11-27)25-14-18-15-28(26-22(18)24)16-29-12-13-30(2,3)4/h5-7,15,19,25H,8-14,16H2,1-4H3,(H2,24,26)
InChIKeySCWRQILTUGZHIJ-UHFFFAOYSA-N
MW433.65 g/mol
LogP3.98
Rot. Bonds9

About N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine

N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine (PubChem CID 155573419) has the molecular formula C22H36FN5OSi and a molecular weight of 433.65 g/mol. Its IUPAC name is N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine
PubChem CID155573419
Molecular FormulaC22H36FN5OSi
Molecular Weight433.65 g/mol
Exact Mass433.27
IUPAC NameN-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NCc2cn(COCC[Si](C)(C)C)nc2N)CC1
InChIInChI=1S/C22H36FN5OSi/c1-17-6-5-7-20(23)21(17)27-10-8-19(9-11-27)25-14-18-15-28(26-22(18)24)16-29-12-13-30(2,3)4/h5-7,15,19,25H,8-14,16H2,1-4H3,(H2,24,26)
InChIKeySCWRQILTUGZHIJ-UHFFFAOYSA-N
XLogP3.98
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
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 N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine?
The IUPAC name of N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine (CID 155573419) is N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine.
What is the SMILES notation for N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine?
The canonical SMILES for N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine is Cc1cccc(F)c1N1CCC(NCc2cn(COCC[Si](C)(C)C)nc2N)CC1.
What is the InChIKey of N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine?
The InChIKey is SCWRQILTUGZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5OSi/c1-17-6-5-7-20(23)21(17)27-10-8-19(9-11-27)25-14-18-15-28(26-22(18)24)16-29-12-13-30(2,3)4/h5-7,15,19,25H,8-14,16H2,1-4H3,(H2,24,26).
What are the key properties of N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine?
N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine has a molecular weight of 433.65 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine is sourced from PubChem (CID 155573419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).