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

C23H18F2N4O2 — CID 166989018

IUPAC2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4CCNC4=O)cc3)c21
InChIInChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)20(15)17-10-18(21-19(29-17)11-27-23(21)31)28-13-6-4-12(5-7-13)14-8-9-26-22(14)30/h1-7,10,14H,8-9,11H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyAJWXRRBIGUISQW-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.62
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 166989018) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID166989018
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4CCNC4=O)cc3)c21
InChIInChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)20(15)17-10-18(21-19(29-17)11-27-23(21)31)28-13-6-4-12(5-7-13)14-8-9-26-22(14)30/h1-7,10,14H,8-9,11H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyAJWXRRBIGUISQW-UHFFFAOYSA-N
XLogP3.62
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 166989018) is 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C4CCNC4=O)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AJWXRRBIGUISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c24-15-2-1-3-16(25)20(15)17-10-18(21-19(29-17)11-27-23(21)31)28-13-6-4-12(5-7-13)14-8-9-26-22(14)30/h1-7,10,14H,8-9,11H2,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 420.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166989018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).