2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C24H20F2N4O2 — CID 138739713

IUPAC2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIInChI=1S/C24H20F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12H,1-2,10-11,13H2,(H,27,31)(H,28,29)
InChIKeyXEOSMOXXYGCQLD-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.25
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 138739713) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID138739713
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21
InChIInChI=1S/C24H20F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12H,1-2,10-11,13H2,(H,27,31)(H,28,29)
InChIKeyXEOSMOXXYGCQLD-UHFFFAOYSA-N
XLogP4.25
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 138739713) is 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCCC4)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XEOSMOXXYGCQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12H,1-2,10-11,13H2,(H,27,31)(H,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 434.45 g/mol, XLogP of 4.25, 4 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-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138739713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).