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

C28H26N6O2 — CID 126742224

IUPAC4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)cn2)CC1
InChIInChI=1S/C28H26N6O2/c29-16-18-11-13-33(14-12-18)24-10-9-20(17-30-24)22-15-23(28(35)36)31-27-25(22)26(19-5-4-6-19)32-34(27)21-7-2-1-3-8-21/h1-3,7-10,15,17-19H,4-6,11-14H2,(H,35,36)
InChIKeySGQFMCAELKGFNT-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.19
Rot. Bonds5

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

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742224) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742224
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)cn2)CC1
InChIInChI=1S/C28H26N6O2/c29-16-18-11-13-33(14-12-18)24-10-9-20(17-30-24)22-15-23(28(35)36)31-27-25(22)26(19-5-4-6-19)32-34(27)21-7-2-1-3-8-21/h1-3,7-10,15,17-19H,4-6,11-14H2,(H,35,36)
InChIKeySGQFMCAELKGFNT-UHFFFAOYSA-N
XLogP5.19
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.19
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]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742224) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is N#CC1CCN(c2ccc(-c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)cn2)CC1.
What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is SGQFMCAELKGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-16-18-11-13-33(14-12-18)24-10-9-20(17-30-24)22-15-23(28(35)36)31-27-25(22)26(19-5-4-6-19)32-34(27)21-7-2-1-3-8-21/h1-3,7-10,15,17-19H,4-6,11-14H2,(H,35,36).
What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.19, 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]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).