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

C18H11F3N4O — CID 118341359

IUPAC2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cn3)c21
InChIInChI=1S/C18H11F3N4O/c19-9-4-5-15(22-7-9)25-13-6-12(16-10(20)2-1-3-11(16)21)24-14-8-23-18(26)17(13)14/h1-7H,8H2,(H,23,26)(H,22,24,25)
InChIKeyAFVYTTCAERRVLQ-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.55
Rot. Bonds3

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

2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118341359) has the molecular formula C18H11F3N4O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118341359
Molecular FormulaC18H11F3N4O
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cn3)c21
InChIInChI=1S/C18H11F3N4O/c19-9-4-5-15(22-7-9)25-13-6-12(16-10(20)2-1-3-11(16)21)24-14-8-23-18(26)17(13)14/h1-7H,8H2,(H,23,26)(H,22,24,25)
InChIKeyAFVYTTCAERRVLQ-UHFFFAOYSA-N
XLogP3.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118341359) is 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(F)cn3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AFVYTTCAERRVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O/c19-9-4-5-15(22-7-9)25-13-6-12(16-10(20)2-1-3-11(16)21)24-14-8-23-18(26)17(13)14/h1-7H,8H2,(H,23,26)(H,22,24,25).
What are the key properties of 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 356.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[(5-fluoro-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118341359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).