4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C31H32N8O3 — CID 126741690

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741690) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126741690
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: N#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccnc(N4CCOCC4)c3)cn2)CC1
• InChI: InChI=1S/C31H32N8O3/c32-18-20-7-10-37(11-8-20)26-5-4-22(19-34-26)24-17-25(31(40)41)35-30-28(24)29(21-2-1-3-21)36-39(30)23-6-9-33-27(16-23)38-12-14-42-15-13-38/h4-6,9,16-17,19-21H,1-3,7-8,10-15H2,(H,40,41)
• InChIKey: JQRSXKCADUJFQY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741690) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is N#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccnc(N4CCOCC4)c3)cn2)CC1.

What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is JQRSXKCADUJFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c32-18-20-7-10-37(11-8-20)26-5-4-22(19-34-26)24-17-25(31(40)41)35-30-28(24)29(21-2-1-3-21)36-39(30)23-6-9-33-27(16-23)38-12-14-42-15-13-38/h4-6,9,16-17,19-21H,1-3,7-8,10-15H2,(H,40,41).

What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-(2-morpholin-4-yl-4-pyridinyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).