3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C24H20FN7O2 — CID 126642428

IUPAC3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C24H20FN7O2/c25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34/h1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33)
InChIKeyUFUDRLFPYOSDDJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP1.90
Rot. Bonds3

About 3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642428) has the molecular formula C24H20FN7O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642428
Molecular FormulaC24H20FN7O2
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C24H20FN7O2/c25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34/h1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33)
InChIKeyUFUDRLFPYOSDDJ-UHFFFAOYSA-N
XLogP1.90
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 51.90
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-(1-oxo-2,7-diazaspiro[4.4]nonan-7-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-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642428) is 3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-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-(1-oxo-2,7-diazaspiro[4.4]nonan-7-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-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is UFUDRLFPYOSDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34/h1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33).
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 457.47 g/mol, XLogP of 1.90, 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-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).