3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C24H21FN6O4 — CID 126642279

IUPAC3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCC(O)CO4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C24H21FN6O4/c25-16-3-1-2-14(9-26)21(16)17-8-19(22-18(28-17)10-27-23(22)33)31-6-4-20(29-31)30-7-5-24(13-30)34-11-15(32)12-35-24/h1-4,6,8,15,32H,5,7,10-13H2,(H,27,33)
InChIKeyBPVYBHQMCALONP-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.50
Rot. Bonds3

About 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642279) has the molecular formula C24H21FN6O4 and a molecular weight of 476.47 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642279
Molecular FormulaC24H21FN6O4
Molecular Weight476.47 g/mol
Exact Mass476.16
IUPAC Name3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCC(O)CO4)n2)c2c(n1)CNC2=O
InChIInChI=1S/C24H21FN6O4/c25-16-3-1-2-14(9-26)21(16)17-8-19(22-18(28-17)10-27-23(22)33)31-6-4-20(29-31)30-7-5-24(13-30)34-11-15(32)12-35-24/h1-4,6,8,15,32H,5,7,10-13H2,(H,27,33)
InChIKeyBPVYBHQMCALONP-UHFFFAOYSA-N
XLogP1.50
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-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-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-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-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642279) is 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-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-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-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-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(C3)OCC(O)CO4)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is BPVYBHQMCALONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4/c25-16-3-1-2-14(9-26)21(16)17-8-19(22-18(28-17)10-27-23(22)33)31-6-4-20(29-31)30-7-5-24(13-30)34-11-15(32)12-35-24/h1-4,6,8,15,32H,5,7,10-13H2,(H,27,33).
What are the key properties of 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 476.47 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-(8-hydroxy-6,10-dioxa-2-azaspiro[4.5]decan-2-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).