ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C25H24ClFN4O2 — CID 11719675

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F
InChIInChI=1S/C25H24ClFN4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-22(18)27)15-30-31(24)16-21(26)17-8-4-3-5-9-17/h3-11,14-15,21H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyPRMUEXGELGWCFE-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.38
Rot. Bonds9

About ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11719675) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11719675
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F
InChIInChI=1S/C25H24ClFN4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-22(18)27)15-30-31(24)16-21(26)17-8-4-3-5-9-17/h3-11,14-15,21H,2,12-13,16H2,1H3,(H,28,29)
InChIKeyPRMUEXGELGWCFE-UHFFFAOYSA-N
XLogP5.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11719675) is ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PRMUEXGELGWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-2-33-25(32)20-14-29-24-19(23(20)28-13-12-18-10-6-7-11-22(18)27)15-30-31(24)16-21(26)17-8-4-3-5-9-17/h3-11,14-15,21H,2,12-13,16H2,1H3,(H,28,29).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(2-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11719675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).