1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid

C28H34N6O5 — CID 134434541

About 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid (PubChem CID 134434541) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid
• PubChem CID: 134434541
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid
• SMILES: CCOc1cc(-c2ccc(N3CCC(COCCN4CCOCC4)(C(=O)O)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C28H34N6O5/c1-2-39-23-15-24(26-22(16-29)18-31-34(26)19-23)21-3-4-25(30-17-21)33-7-5-28(6-8-33,27(35)36)20-38-14-11-32-9-12-37-13-10-32/h3-4,15,17-19H,2,5-14,20H2,1H3,(H,35,36)
• InChIKey: MGPCIEFOZGLPSQ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 125.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid (CID 134434541) is 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid is CCOc1cc(-c2ccc(N3CCC(COCCN4CCOCC4)(C(=O)O)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid?

The InChIKey is MGPCIEFOZGLPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-2-39-23-15-24(26-22(16-29)18-31-34(26)19-23)21-3-4-25(30-17-21)33-7-5-28(6-8-33,27(35)36)20-38-14-11-32-9-12-37-13-10-32/h3-4,15,17-19H,2,5-14,20H2,1H3,(H,35,36).

What are the key properties of 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid?

1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 534.62 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(2-morpholin-4-ylethoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 134434541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).