3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C27H28N4O3 — CID 126741509

IUPAC3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(15-16-34-2)20-13-11-18(12-14-20)22-17-23(27(32)33)28-26-24(22)25(19-7-6-8-19)29-31(26)21-9-4-3-5-10-21/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3,(H,32,33)
InChIKeyURRKQSFCFTURGQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.14
Rot. Bonds8

About 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741509) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741509
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(15-16-34-2)20-13-11-18(12-14-20)22-17-23(27(32)33)28-26-24(22)25(19-7-6-8-19)29-31(26)21-9-4-3-5-10-21/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3,(H,32,33)
InChIKeyURRKQSFCFTURGQ-UHFFFAOYSA-N
XLogP5.14
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741509) is 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cc1.
What is the InChIKey of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is URRKQSFCFTURGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(15-16-34-2)20-13-11-18(12-14-20)22-17-23(27(32)33)28-26-24(22)25(19-7-6-8-19)29-31(26)21-9-4-3-5-10-21/h3-5,9-14,17,19H,6-8,15-16H2,1-2H3,(H,32,33).
What are the key properties of 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).