5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

C27H23FN4O2 — CID 135418058

IUPAC5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C27H23FN4O2/c1-2-34-23-14-12-21(13-15-23)29-17-19-16-24-25(18-8-10-20(28)11-9-18)31-32(26(24)30-27(19)33)22-6-4-3-5-7-22/h3-16,29H,2,17H2,1H3,(H,30,33)
InChIKeyVWDQPJFXASAUIF-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.53
Rot. Bonds7

About 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418058) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418058
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C27H23FN4O2/c1-2-34-23-14-12-21(13-15-23)29-17-19-16-24-25(18-8-10-20(28)11-9-18)31-32(26(24)30-27(19)33)22-6-4-3-5-7-22/h3-16,29H,2,17H2,1H3,(H,30,33)
InChIKeyVWDQPJFXASAUIF-UHFFFAOYSA-N
XLogP5.53
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418058) is 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc(NCc2cc3c(-c4ccc(F)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VWDQPJFXASAUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-2-34-23-14-12-21(13-15-23)29-17-19-16-24-25(18-8-10-20(28)11-9-18)31-32(26(24)30-27(19)33)22-6-4-3-5-7-22/h3-16,29H,2,17H2,1H3,(H,30,33).
What are the key properties of 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 454.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyanilino)methyl]-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).