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

C21H16F2N6O2 — CID 126642492

IUPAC3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2cc(F)c(N3CCC(O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16F2N6O2/c22-13-3-1-2-11(7-24)18(13)15-6-17(19-16(26-15)8-25-21(19)31)29-10-14(23)20(27-29)28-5-4-12(30)9-28/h1-3,6,10,12,30H,4-5,8-9H2,(H,25,31)
InChIKeyOCCMXLNZRHDUJP-UHFFFAOYSA-N
MW422.40 g/mol
LogP1.90
Rot. Bonds3

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

3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642492) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642492
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2cc(F)c(N3CCC(O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16F2N6O2/c22-13-3-1-2-11(7-24)18(13)15-6-17(19-16(26-15)8-25-21(19)31)29-10-14(23)20(27-29)28-5-4-12(30)9-28/h1-3,6,10,12,30H,4-5,8-9H2,(H,25,31)
InChIKeyOCCMXLNZRHDUJP-UHFFFAOYSA-N
XLogP1.90
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
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-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642492) is 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-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-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2cc(F)c(N3CCC(O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is OCCMXLNZRHDUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c22-13-3-1-2-11(7-24)18(13)15-6-17(19-16(26-15)8-25-21(19)31)29-10-14(23)20(27-29)28-5-4-12(30)9-28/h1-3,6,10,12,30H,4-5,8-9H2,(H,25,31).
What are the key properties of 3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 422.40 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-[4-[4-fluoro-3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).