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

C27H23FN4O — CID 135418090

IUPAC5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1C
InChIInChI=1S/C27H23FN4O/c1-17-11-12-22(13-18(17)2)29-16-20-15-24-25(19-7-6-8-21(28)14-19)31-32(26(24)30-27(20)33)23-9-4-3-5-10-23/h3-15,29H,16H2,1-2H3,(H,30,33)
InChIKeyLEYGEBUZIVZJKZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.75
Rot. Bonds5

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

5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418090) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418090
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1C
InChIInChI=1S/C27H23FN4O/c1-17-11-12-22(13-18(17)2)29-16-20-15-24-25(19-7-6-8-21(28)14-19)31-32(26(24)30-27(20)33)23-9-4-3-5-10-23/h3-15,29H,16H2,1-2H3,(H,30,33)
InChIKeyLEYGEBUZIVZJKZ-UHFFFAOYSA-N
XLogP5.75
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973786
3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136798404
5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418028
5-[(4-ethylanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417990
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417958
3-(4-methylphenyl)-1-phenyl-5-[(pyridin-3-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135495879
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727
3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417948
[3-(4-fluorophenyl)-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridin-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 135617386
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802716
1-(4-chlorophenyl)-5-[(3-ethoxyanilino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136881903
5-[(2,5-diethoxyanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802713

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418090) is 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc(NCc2cc3c(-c4cccc(F)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LEYGEBUZIVZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-17-11-12-22(13-18(17)2)29-16-20-15-24-25(19-7-6-8-21(28)14-19)31-32(26(24)30-27(20)33)23-9-4-3-5-10-23/h3-15,29H,16H2,1-2H3,(H,30,33).
What are the key properties of 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 438.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).