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

C26H26F2N4O — CID 143498105

IUPAC3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNCc1ccc(F)cc1)c(C1CCCC(F)C1)nn2-c1ccccc1
InChIInChI=1S/C26H26F2N4O/c27-20-11-9-17(10-12-20)15-29-16-19-14-23-24(18-5-4-6-21(28)13-18)31-32(25(23)30-26(19)33)22-7-2-1-3-8-22/h1-3,7-12,14,18,21,29H,4-6,13,15-16H2,(H,30,33)
InChIKeyFFZJXFDERMUFOQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.14
Rot. Bonds6

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

3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 143498105) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID143498105
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=c1[nH]c2c(cc1CNCc1ccc(F)cc1)c(C1CCCC(F)C1)nn2-c1ccccc1
InChIInChI=1S/C26H26F2N4O/c27-20-11-9-17(10-12-20)15-29-16-19-14-23-24(18-5-4-6-21(28)13-18)31-32(25(23)30-26(19)33)22-7-2-1-3-8-22/h1-3,7-12,14,18,21,29H,4-6,13,15-16H2,(H,30,33)
InChIKeyFFZJXFDERMUFOQ-UHFFFAOYSA-N
XLogP5.14
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136500103
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135880352
3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417948
5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418028
3-(4-methylphenyl)-1-phenyl-5-[(pyridin-3-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135495879
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-1-(4-fluorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135993671
[3-(4-fluorophenyl)-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridin-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 135617386
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-methoxyphenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973769
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418090
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802716
3-cyclobutyl-4-hydroxy-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 137048885

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one (CID 143498105) is 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one is O=c1[nH]c2c(cc1CNCc1ccc(F)cc1)c(C1CCCC(F)C1)nn2-c1ccccc1.
What is the InChIKey of 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is FFZJXFDERMUFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c27-20-11-9-17(10-12-20)15-29-16-19-14-23-24(18-5-4-6-21(28)13-18)31-32(25(23)30-26(19)33)22-7-2-1-3-8-22/h1-3,7-12,14,18,21,29H,4-6,13,15-16H2,(H,30,33).
What are the key properties of 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one?
3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 448.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 143498105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).