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

C22H17F2N3O2 — CID 159404659

IUPAC2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C22H17F2N3O2/c1-12(28)7-13-5-6-15(25-10-13)8-14-9-18(21-16(23)3-2-4-17(21)24)27-19-11-26-22(29)20(14)19/h2-6,9-10H,7-8,11H2,1H3,(H,26,29)
InChIKeyLNUKKZVFVOSMPB-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.39
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 159404659) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID159404659
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C22H17F2N3O2/c1-12(28)7-13-5-6-15(25-10-13)8-14-9-18(21-16(23)3-2-4-17(21)24)27-19-11-26-22(29)20(14)19/h2-6,9-10H,7-8,11H2,1H3,(H,26,29)
InChIKeyLNUKKZVFVOSMPB-UHFFFAOYSA-N
XLogP3.39
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 159404659) is 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CC(=O)Cc1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LNUKKZVFVOSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2/c1-12(28)7-13-5-6-15(25-10-13)8-14-9-18(21-16(23)3-2-4-17(21)24)27-19-11-26-22(29)20(14)19/h2-6,9-10H,7-8,11H2,1H3,(H,26,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 393.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).