ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C26H26Cl2N4O3 — CID 53308887

About ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 53308887) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
• PubChem CID: 53308887
• Molecular Formula: C26H26Cl2N4O3
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.14
• IUPAC Name: ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccc(Cl)cc2)c1NCCc1ccc(OC)cc1
• InChI: InChI=1S/C26H26Cl2N4O3/c1-3-35-26(33)22-14-30-25-21(24(22)29-13-12-17-4-10-20(34-2)11-5-17)15-31-32(25)16-23(28)18-6-8-19(27)9-7-18/h4-11,14-15,23H,3,12-13,16H2,1-2H3,(H,29,30)/t23-/m0/s1
• InChIKey: RSXPXOUMCLMROK-QHCPKHFHSA-N
• XLogP: 5.90
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 53308887) is ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccc(Cl)cc2)c1NCCc1ccc(OC)cc1.

What is the InChIKey of ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?

The InChIKey is RSXPXOUMCLMROK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c1-3-35-26(33)22-14-30-25-21(24(22)29-13-12-17-4-10-20(34-2)11-5-17)15-31-32(25)16-23(28)18-6-8-19(27)9-7-18/h4-11,14-15,23H,3,12-13,16H2,1-2H3,(H,29,30)/t23-/m0/s1.

What are the key properties of ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?

ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 513.43 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-chloro-2-(4-chlorophenyl)ethyl]-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 53308887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).