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

C31H33N7O3 — CID 126741560

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(N3CCOCC3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C31H33N7O3/c1-20(2)29-28-25(22-6-7-27(33-19-22)37-10-8-21(18-32)9-11-37)17-26(31(39)40)34-30(28)38(35-29)24-5-3-4-23(16-24)36-12-14-41-15-13-36/h3-7,16-17,19-21H,8-15H2,1-2H3,(H,39,40)
InChIKeyXBTGLHYTLMQEMG-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.88
Rot. Bonds6

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

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741560) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741560
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(N3CCOCC3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C31H33N7O3/c1-20(2)29-28-25(22-6-7-27(33-19-22)37-10-8-21(18-32)9-11-37)17-26(31(39)40)34-30(28)38(35-29)24-5-3-4-23(16-24)36-12-14-41-15-13-36/h3-7,16-17,19-21H,8-15H2,1-2H3,(H,39,40)
InChIKeyXBTGLHYTLMQEMG-UHFFFAOYSA-N
XLogP4.88
TPSA120.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741560) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(N3CCOCC3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12.
What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is XBTGLHYTLMQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-20(2)29-28-25(22-6-7-27(33-19-22)37-10-8-21(18-32)9-11-37)17-26(31(39)40)34-30(28)38(35-29)24-5-3-4-23(16-24)36-12-14-41-15-13-36/h3-7,16-17,19-21H,8-15H2,1-2H3,(H,39,40).
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 551.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).