3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C27H33N5O3 — CID 126743231

IUPAC3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC1CN(CC2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-35-21-16-30(17-21)15-18-10-12-31(13-11-18)23-14-22(27(33)34)28-26-24(23)25(19-6-5-7-19)29-32(26)20-8-3-2-4-9-20/h2-4,8-9,14,18-19,21H,5-7,10-13,15-17H2,1H3,(H,33,34)
InChIKeyJDAJXVDLSLSHBM-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.93
Rot. Bonds7

About 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743231) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126743231
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC1CN(CC2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-35-21-16-30(17-21)15-18-10-12-31(13-11-18)23-14-22(27(33)34)28-26-24(23)25(19-6-5-7-19)29-32(26)20-8-3-2-4-9-20/h2-4,8-9,14,18-19,21H,5-7,10-13,15-17H2,1H3,(H,33,34)
InChIKeyJDAJXVDLSLSHBM-UHFFFAOYSA-N
XLogP3.93
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743231) is 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COC1CN(CC2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC2)C1.
What is the InChIKey of 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is JDAJXVDLSLSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-35-21-16-30(17-21)15-18-10-12-31(13-11-18)23-14-22(27(33)34)28-26-24(23)25(19-6-5-7-19)29-32(26)20-8-3-2-4-9-20/h2-4,8-9,14,18-19,21H,5-7,10-13,15-17H2,1H3,(H,33,34).
What are the key properties of 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).