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

C23H20F2N6O2 — CID 126642226

IUPAC3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CCC1F
InChIInChI=1S/C23H20F2N6O2/c1-23(33)12-30(7-5-18(23)25)19-6-8-31(29-19)17-9-15(28-16-11-27-22(32)21(16)17)20-13(10-26)3-2-4-14(20)24/h2-4,6,8-9,18,33H,5,7,11-12H2,1H3,(H,27,32)
InChIKeyDVAFLHWAWOGFQV-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.49
Rot. Bonds3

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

3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642226) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-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-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642226
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CCC1F
InChIInChI=1S/C23H20F2N6O2/c1-23(33)12-30(7-5-18(23)25)19-6-8-31(29-19)17-9-15(28-16-11-27-22(32)21(16)17)20-13(10-26)3-2-4-14(20)24/h2-4,6,8-9,18,33H,5,7,11-12H2,1H3,(H,27,32)
InChIKeyDVAFLHWAWOGFQV-UHFFFAOYSA-N
XLogP2.49
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.49
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-fluoro-3-hydroxy-3-methylpiperidin-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-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642226) is 3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-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-fluoro-3-hydroxy-3-methylpiperidin-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-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CCC1F.
What is the InChIKey of 3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is DVAFLHWAWOGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-23(33)12-30(7-5-18(23)25)19-6-8-31(29-19)17-9-15(28-16-11-27-22(32)21(16)17)20-13(10-26)3-2-4-14(20)24/h2-4,6,8-9,18,33H,5,7,11-12H2,1H3,(H,27,32).
What are the key properties of 3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 450.45 g/mol, XLogP of 2.49, 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-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).