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

C31H23FN4O2 — CID 135418061

IUPAC3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNc1ccc(Oc3ccccc3)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1
InChIInChI=1S/C31H23FN4O2/c32-23-13-11-21(12-14-23)29-28-19-22(31(37)34-30(28)36(35-29)25-7-3-1-4-8-25)20-33-24-15-17-27(18-16-24)38-26-9-5-2-6-10-26/h1-19,33H,20H2,(H,34,37)
InChIKeyYXZLBHDSLJLSPL-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.92
Rot. Bonds7

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

3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418061) has the molecular formula C31H23FN4O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418061
Molecular FormulaC31H23FN4O2
Molecular Weight502.55 g/mol
Exact Mass502.18
IUPAC Name3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNc1ccc(Oc3ccccc3)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1
InChIInChI=1S/C31H23FN4O2/c32-23-13-11-21(12-14-23)29-28-19-22(31(37)34-30(28)36(35-29)25-7-3-1-4-8-25)20-33-24-15-17-27(18-16-24)38-26-9-5-2-6-10-26/h1-19,33H,20H2,(H,34,37)
InChIKeyYXZLBHDSLJLSPL-UHFFFAOYSA-N
XLogP6.92
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418061) is 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is O=c1[nH]c2c(cc1CNc1ccc(Oc3ccccc3)cc1)c(-c1ccc(F)cc1)nn2-c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YXZLBHDSLJLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O2/c32-23-13-11-21(12-14-23)29-28-19-22(31(37)34-30(28)36(35-29)25-7-3-1-4-8-25)20-33-24-15-17-27(18-16-24)38-26-9-5-2-6-10-26/h1-19,33H,20H2,(H,34,37).
What are the key properties of 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 502.55 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4-phenoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).