tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate

C34H45FN4O4Si — CID 142754479

About tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate

tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate (PubChem CID 142754479) has the molecular formula C34H45FN4O4Si and a molecular weight of 620.84 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
• PubChem CID: 142754479
• Molecular Formula: C34H45FN4O4Si
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.32
• IUPAC Name: tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
• SMILES: COc1ccc(C(CC(=O)OC(C)(C)C)c2cc(CCCc3ccc4cccnc4n3)n(COCC[Si](C)(C)C)n2)cc1F
• InChI: InChI=1S/C34H45FN4O4Si/c1-34(2,3)43-32(40)22-28(25-14-16-31(41-4)29(35)20-25)30-21-27(39(38-30)23-42-18-19-44(5,6)7)12-8-11-26-15-13-24-10-9-17-36-33(24)37-26/h9-10,13-17,20-21,28H,8,11-12,18-19,22-23H2,1-7H3
• InChIKey: JAHJZKMCDCYWHV-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate (CID 142754479) is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate is COc1ccc(C(CC(=O)OC(C)(C)C)c2cc(CCCc3ccc4cccnc4n3)n(COCC[Si](C)(C)C)n2)cc1F.

What is the InChIKey of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

The InChIKey is JAHJZKMCDCYWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O4Si/c1-34(2,3)43-32(40)22-28(25-14-16-31(41-4)29(35)20-25)30-21-27(39(38-30)23-42-18-19-44(5,6)7)12-8-11-26-15-13-24-10-9-17-36-33(24)37-26/h9-10,13-17,20-21,28H,8,11-12,18-19,22-23H2,1-7H3.

What are the key properties of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate?

tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate has a molecular weight of 620.84 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 142754479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).