3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C23H19FN6O2 — CID 126642430

IUPAC3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@H]4CC[C@@H](C3)O4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C23H19FN6O2/c24-16-3-1-2-13(9-25)21(16)17-8-19(22-18(27-17)10-26-23(22)31)30-7-6-20(28-30)29-11-14-4-5-15(12-29)32-14/h1-3,6-8,14-15H,4-5,10-12H2,(H,26,31)/t14-,15+
InChIKeySOILFKONQVDFLK-GASCZTMLSA-N
MW430.44 g/mol
LogP2.56
Rot. Bonds3

About 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642430) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642430
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@H]4CC[C@@H](C3)O4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C23H19FN6O2/c24-16-3-1-2-13(9-25)21(16)17-8-19(22-18(27-17)10-26-23(22)31)30-7-6-20(28-30)29-11-14-4-5-15(12-29)32-14/h1-3,6-8,14-15H,4-5,10-12H2,(H,26,31)/t14-,15+
InChIKeySOILFKONQVDFLK-GASCZTMLSA-N
XLogP2.56
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-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-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642430) is 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-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-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-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-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3C[C@H]4CC[C@@H](C3)O4)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is SOILFKONQVDFLK-GASCZTMLSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-16-3-1-2-13(9-25)21(16)17-8-19(22-18(27-17)10-26-23(22)31)30-7-6-20(28-30)29-11-14-4-5-15(12-29)32-14/h1-3,6-8,14-15H,4-5,10-12H2,(H,26,31)/t14-,15+.
What are the key properties of 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 430.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).