2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C19H12F3N3O — CID 118341333

IUPAC2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cc3)c21
InChIInChI=1S/C19H12F3N3O/c20-10-4-6-11(7-5-10)24-15-8-14(17-12(21)2-1-3-13(17)22)25-16-9-23-19(26)18(15)16/h1-8H,9H2,(H,23,26)(H,24,25)
InChIKeyZEEZGAHPYINPCO-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.15
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118341333) has the molecular formula C19H12F3N3O and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118341333
Molecular FormulaC19H12F3N3O
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cc3)c21
InChIInChI=1S/C19H12F3N3O/c20-10-4-6-11(7-5-10)24-15-8-14(17-12(21)2-1-3-13(17)22)25-16-9-23-19(26)18(15)16/h1-8H,9H2,(H,23,26)(H,24,25)
InChIKeyZEEZGAHPYINPCO-UHFFFAOYSA-N
XLogP4.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118341333) is 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZEEZGAHPYINPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O/c20-10-4-6-11(7-5-10)24-15-8-14(17-12(21)2-1-3-13(17)22)25-16-9-23-19(26)18(15)16/h1-8H,9H2,(H,23,26)(H,24,25).
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 355.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(4-fluoroanilino)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118341333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).