N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid

C46H40N8O8 — CID 159229359

About N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid

N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid (PubChem CID 159229359) has the molecular formula C46H40N8O8 and a molecular weight of 832.87 g/mol. Its IUPAC name is N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid
• PubChem CID: 159229359
• Molecular Formula: C46H40N8O8
• Molecular Weight: 832.87 g/mol
• Exact Mass: 832.30
• IUPAC Name: N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)CC#N)c3)cc12.COc1ccccc1-c1nn(CO)c2ncc(-c3cccc(C(O)C(=O)O)c3)cc12
• InChI: InChI=1S/C24H21N5O3.C22H19N3O5/c1-29(11-10-25)24(31)22(30)16-7-5-6-15(12-16)17-13-19-21(27-28-23(19)26-14-17)18-8-3-4-9-20(18)32-2;1-30-18-8-3-2-7-16(18)19-17-10-15(11-23-21(17)25(12-26)24-19)13-5-4-6-14(9-13)20(27)22(28)29/h3-9,12-14,22,30H,11H2,1-2H3,(H,26,27,28);2-11,20,26-27H,12H2,1H3,(H,28,29)
• InChIKey: KSRTVUXQEZNALM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 232.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.87
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?

The IUPAC name of N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid (CID 159229359) is N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid.

What is the SMILES notation for N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?

The canonical SMILES for N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(O)C(=O)N(C)CC#N)c3)cc12.COc1ccccc1-c1nn(CO)c2ncc(-c3cccc(C(O)C(=O)O)c3)cc12.

What is the InChIKey of N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?

The InChIKey is KSRTVUXQEZNALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3.C22H19N3O5/c1-29(11-10-25)24(31)22(30)16-7-5-6-15(12-16)17-13-19-21(27-28-23(19)26-14-17)18-8-3-4-9-20(18)32-2;1-30-18-8-3-2-7-16(18)19-17-10-15(11-23-21(17)25(12-26)24-19)13-5-4-6-14(9-13)20(27)22(28)29/h3-9,12-14,22,30H,11H2,1-2H3,(H,26,27,28);2-11,20,26-27H,12H2,1H3,(H,28,29).

What are the key properties of N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid?

N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid has a molecular weight of 832.87 g/mol, XLogP of 6.16, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methylacetamide;2-hydroxy-2-[3-[1-(hydroxymethyl)-3-(2-methoxyphenyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 159229359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).