2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C25H25F2N5O2 — CID 126642477

IUPAC2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c21
InChIInChI=1S/C25H25F2N5O2/c26-16-2-1-3-17(27)22(16)18-14-20(23-19(29-18)15-28-24(23)33)32-9-4-21(30-32)31-10-5-25(6-11-31)7-12-34-13-8-25/h1-4,9,14H,5-8,10-13,15H2,(H,28,33)
InChIKeyCTKQCFJHVOHZEK-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.85
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 126642477) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID126642477
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c21
InChIInChI=1S/C25H25F2N5O2/c26-16-2-1-3-17(27)22(16)18-14-20(23-19(29-18)15-28-24(23)33)32-9-4-21(30-32)31-10-5-25(6-11-31)7-12-34-13-8-25/h1-4,9,14H,5-8,10-13,15H2,(H,28,33)
InChIKeyCTKQCFJHVOHZEK-UHFFFAOYSA-N
XLogP3.85
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 126642477) is 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC5(CCOCC5)CC4)n3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CTKQCFJHVOHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c26-16-2-1-3-17(27)22(16)18-14-20(23-19(29-18)15-28-24(23)33)32-9-4-21(30-32)31-10-5-25(6-11-31)7-12-34-13-8-25/h1-4,9,14H,5-8,10-13,15H2,(H,28,33).
What are the key properties of 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 465.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126642477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).