N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C28H24N4O2 — CID 20939598

IUPACN-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C28H24N4O2/c1-2-34-24-16-10-9-15-21(24)23-17-22(28(33)29-18-19-11-5-3-6-12-19)25-26(31-32-27(25)30-23)20-13-7-4-8-14-20/h3-17H,2,18H2,1H3,(H,29,33)(H,30,31,32)
InChIKeyKVICQZLFLKHKPU-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.62
Rot. Bonds7

About N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20939598) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID20939598
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC NameN-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C28H24N4O2/c1-2-34-24-16-10-9-15-21(24)23-17-22(28(33)29-18-19-11-5-3-6-12-19)25-26(31-32-27(25)30-23)20-13-7-4-8-14-20/h3-17H,2,18H2,1H3,(H,29,33)(H,30,31,32)
InChIKeyKVICQZLFLKHKPU-UHFFFAOYSA-N
XLogP5.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 20939598) is N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is CCOc1ccccc1-c1cc(C(=O)NCc2ccccc2)c2c(-c3ccccc3)[nH]nc2n1.
What is the InChIKey of N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is KVICQZLFLKHKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-2-34-24-16-10-9-15-21(24)23-17-22(28(33)29-18-19-11-5-3-6-12-19)25-26(31-32-27(25)30-23)20-13-7-4-8-14-20/h3-17H,2,18H2,1H3,(H,29,33)(H,30,31,32).
What are the key properties of N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2-ethoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).