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

C26H21FN4O2 — CID 135973804

IUPAC3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C26H21FN4O2/c1-33-22-12-10-20(11-13-22)28-16-18-15-23-24(17-6-5-7-19(27)14-17)30-31(25(23)29-26(18)32)21-8-3-2-4-9-21/h2-15,28H,16H2,1H3,(H,29,32)
InChIKeyLOULTMQQHMRJRK-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.14
Rot. Bonds6

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

3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135973804) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135973804
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C26H21FN4O2/c1-33-22-12-10-20(11-13-22)28-16-18-15-23-24(17-6-5-7-19(27)14-17)30-31(25(23)29-26(18)32)21-8-3-2-4-9-21/h2-15,28H,16H2,1H3,(H,29,32)
InChIKeyLOULTMQQHMRJRK-UHFFFAOYSA-N
XLogP5.14
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.14
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 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135973804) is 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LOULTMQQHMRJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-33-22-12-10-20(11-13-22)28-16-18-15-23-24(17-6-5-7-19(27)14-17)30-31(25(23)29-26(18)32)21-8-3-2-4-9-21/h2-15,28H,16H2,1H3,(H,29,32).
What are the key properties of 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 440.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135973804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).