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

C27H24F2N6O2 — CID 126742879

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2F)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C27H24F2N6O2/c1-15(2)25-24-19(17-3-6-23(31-14-17)34-9-7-16(13-30)8-10-34)12-21(27(36)37)32-26(24)35(33-25)22-5-4-18(28)11-20(22)29/h3-6,11-12,14-16H,7-10H2,1-2H3,(H,36,37)
InChIKeyNGPUAPQXMLVMSY-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.32
Rot. Bonds5

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

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742879) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742879
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)cc2F)c2nc(C(=O)O)cc(-c3ccc(N4CCC(C#N)CC4)nc3)c12
InChIInChI=1S/C27H24F2N6O2/c1-15(2)25-24-19(17-3-6-23(31-14-17)34-9-7-16(13-30)8-10-34)12-21(27(36)37)32-26(24)35(33-25)22-5-4-18(28)11-20(22)29/h3-6,11-12,14-16H,7-10H2,1-2H3,(H,36,37)
InChIKeyNGPUAPQXMLVMSY-UHFFFAOYSA-N
XLogP5.32
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742879) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2F)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-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is NGPUAPQXMLVMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-15(2)25-24-19(17-3-6-23(31-14-17)34-9-7-16(13-30)8-10-34)12-21(27(36)37)32-26(24)35(33-25)22-5-4-18(28)11-20(22)29/h3-6,11-12,14-16H,7-10H2,1-2H3,(H,36,37).
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 502.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).