3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C22H19FN6O2 — CID 126642225

IUPAC3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)CC3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H19FN6O2/c23-15-3-1-2-13(11-24)20(15)16-10-18(21-17(26-16)12-25-22(21)31)29-9-6-19(27-29)28-7-4-14(30)5-8-28/h1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31)
InChIKeySIJANLOAZPFGIO-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.15
Rot. Bonds3

About 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642225) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642225
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)CC3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C22H19FN6O2/c23-15-3-1-2-13(11-24)20(15)16-10-18(21-17(26-16)12-25-22(21)31)29-9-6-19(27-29)28-7-4-14(30)5-8-28/h1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31)
InChIKeySIJANLOAZPFGIO-UHFFFAOYSA-N
XLogP2.15
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642225) is 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC(O)CC3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is SIJANLOAZPFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-15-3-1-2-13(11-24)20(15)16-10-18(21-17(26-16)12-25-22(21)31)29-9-6-19(27-29)28-7-4-14(30)5-8-28/h1-3,6,9-10,14,30H,4-5,7-8,12H2,(H,25,31).
What are the key properties of 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 418.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-(4-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).