N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide

C21H19Cl2N7O2 — CID 169111254

About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide (PubChem CID 169111254) has the molecular formula C21H19Cl2N7O2 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide
• PubChem CID: 169111254
• Molecular Formula: C21H19Cl2N7O2
• Molecular Weight: 472.34 g/mol
• Exact Mass: 471.10
• IUPAC Name: N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide
• SMILES: Nc1ncc(NC(=O)C(=O)N(CC2=CCCC(Cl)=C2Cl)Cc2ccccn2)c2[nH]ncc12
• InChI: InChI=1S/C21H19Cl2N7O2/c22-15-6-3-4-12(17(15)23)10-30(11-13-5-1-2-7-25-13)21(32)20(31)28-16-9-26-19(24)14-8-27-29-18(14)16/h1-2,4-5,7-9H,3,6,10-11H2,(H2,24,26)(H,27,29)(H,28,31)
• InChIKey: CXXOPUIPLDDWKC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.34
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide?

The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide (CID 169111254) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide.

What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide?

The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide is Nc1ncc(NC(=O)C(=O)N(CC2=CCCC(Cl)=C2Cl)Cc2ccccn2)c2[nH]ncc12.

What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide?

The InChIKey is CXXOPUIPLDDWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O2/c22-15-6-3-4-12(17(15)23)10-30(11-13-5-1-2-7-25-13)21(32)20(31)28-16-9-26-19(24)14-8-27-29-18(14)16/h1-2,4-5,7-9H,3,6,10-11H2,(H2,24,26)(H,27,29)(H,28,31).

What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide?

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide has a molecular weight of 472.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-[(5,6-dichlorocyclohexa-1,5-dien-1-yl)methyl]-N'-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 169111254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).