6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine

C22H28ClFN4OSi — CID 87234941

IUPAC6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Nc1cc(-c2cnn(COCC[Si](C)(C)C)c2)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C22H28ClFN4OSi/c1-16(17-5-7-20(24)8-6-17)26-22-12-18(11-21(23)27-22)19-13-25-28(14-19)15-29-9-10-30(2,3)4/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,26,27)
InChIKeyGWGXRXYTJYPUSH-UHFFFAOYSA-N
MW447.03 g/mol
LogP6.22
Rot. Bonds9

About 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine

6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 87234941) has the molecular formula C22H28ClFN4OSi and a molecular weight of 447.03 g/mol. Its IUPAC name is 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
PubChem CID87234941
Molecular FormulaC22H28ClFN4OSi
Molecular Weight447.03 g/mol
Exact Mass446.17
IUPAC Name6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Nc1cc(-c2cnn(COCC[Si](C)(C)C)c2)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C22H28ClFN4OSi/c1-16(17-5-7-20(24)8-6-17)26-22-12-18(11-21(23)27-22)19-13-25-28(14-19)15-29-9-10-30(2,3)4/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,26,27)
InChIKeyGWGXRXYTJYPUSH-UHFFFAOYSA-N
XLogP6.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine (CID 87234941) is 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine is CC(Nc1cc(-c2cnn(COCC[Si](C)(C)C)c2)cc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is GWGXRXYTJYPUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4OSi/c1-16(17-5-7-20(24)8-6-17)26-22-12-18(11-21(23)27-22)19-13-25-28(14-19)15-29-9-10-30(2,3)4/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,26,27).
What are the key properties of 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine?
6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 447.03 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 87234941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).