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

C24H20F2N4O3 — CID 118348179

IUPAC2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21
InChIInChI=1S/C24H20F2N4O3/c25-16-2-1-3-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-6-4-14(5-7-15)24(32)30-8-10-33-11-9-30/h1-7,12H,8-11,13H2,(H,27,31)(H,28,29)
InChIKeyXDTKWAGKBLDFOE-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.49
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348179) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118348179
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21
InChIInChI=1S/C24H20F2N4O3/c25-16-2-1-3-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-6-4-14(5-7-15)24(32)30-8-10-33-11-9-30/h1-7,12H,8-11,13H2,(H,27,31)(H,28,29)
InChIKeyXDTKWAGKBLDFOE-UHFFFAOYSA-N
XLogP3.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118348179) is 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XDTKWAGKBLDFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c25-16-2-1-3-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-6-4-14(5-7-15)24(32)30-8-10-33-11-9-30/h1-7,12H,8-11,13H2,(H,27,31)(H,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 450.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).