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

C21H16FN7O2 — CID 126642493

IUPAC3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN7O2/c22-13-3-1-2-12(9-23)19(13)14-8-16(20-15(26-14)10-25-21(20)31)29-6-4-17(27-29)28-7-5-24-18(30)11-28/h1-4,6,8H,5,7,10-11H2,(H,24,30)(H,25,31)
InChIKeyDITVDLLGKLWNNX-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.12
Rot. Bonds3

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

3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642493) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642493
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN7O2/c22-13-3-1-2-12(9-23)19(13)14-8-16(20-15(26-14)10-25-21(20)31)29-6-4-17(27-29)28-7-5-24-18(30)11-28/h1-4,6,8H,5,7,10-11H2,(H,24,30)(H,25,31)
InChIKeyDITVDLLGKLWNNX-UHFFFAOYSA-N
XLogP1.12
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642493) is 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCNC(=O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is DITVDLLGKLWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c22-13-3-1-2-12(9-23)19(13)14-8-16(20-15(26-14)10-25-21(20)31)29-6-4-17(27-29)28-7-5-24-18(30)11-28/h1-4,6,8H,5,7,10-11H2,(H,24,30)(H,25,31).
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 417.40 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-[3-(3-oxopiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).