methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate

C27H27FN4O4 — CID 50796355

About methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate

methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate (PubChem CID 50796355) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
• PubChem CID: 50796355
• Molecular Formula: C27H27FN4O4
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.20
• IUPAC Name: methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
• SMILES: CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)Nc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C27H27FN4O4/c1-5-36-26-22(13-14-23(33)29-20-11-9-18(10-12-20)27(34)35-4)16(2)24-17(3)31-32(25(24)30-26)21-8-6-7-19(28)15-21/h6-12,15H,5,13-14H2,1-4H3,(H,29,33)
• InChIKey: IAIUVDFWMYYHMP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?

The IUPAC name of methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate (CID 50796355) is methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate.

What is the SMILES notation for methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?

The canonical SMILES for methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate is CCOc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)Nc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?

The InChIKey is IAIUVDFWMYYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-5-36-26-22(13-14-23(33)29-20-11-9-18(10-12-20)27(34)35-4)16(2)24-17(3)31-32(25(24)30-26)21-8-6-7-19(28)15-21/h6-12,15H,5,13-14H2,1-4H3,(H,29,33).

What are the key properties of methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate?

methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-ethoxy-1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 50796355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).