2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide

C21H20FN5O3 — CID 118183119

IUPAC2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
SMILESCCN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccc(F)cn3)cn1)CCC2
InChIInChI=1S/C21H20FN5O3/c1-2-27-20(29)15-4-3-9-26(19(15)21(27)30)12-18(28)25-17-8-5-13(10-24-17)16-7-6-14(22)11-23-16/h5-8,10-11H,2-4,9,12H2,1H3,(H,24,25,28)
InChIKeyOSGKIAIEFCGTTQ-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.96
Rot. Bonds5

About 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide

2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide (PubChem CID 118183119) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
PubChem CID118183119
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
SMILESCCN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccc(F)cn3)cn1)CCC2
InChIInChI=1S/C21H20FN5O3/c1-2-27-20(29)15-4-3-9-26(19(15)21(27)30)12-18(28)25-17-8-5-13(10-24-17)16-7-6-14(22)11-23-16/h5-8,10-11H,2-4,9,12H2,1H3,(H,24,25,28)
InChIKeyOSGKIAIEFCGTTQ-UHFFFAOYSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide (CID 118183119) is 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide is CCN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccc(F)cn3)cn1)CCC2.
What is the InChIKey of 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide?
The InChIKey is OSGKIAIEFCGTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-2-27-20(29)15-4-3-9-26(19(15)21(27)30)12-18(28)25-17-8-5-13(10-24-17)16-7-6-14(22)11-23-16/h5-8,10-11H,2-4,9,12H2,1H3,(H,24,25,28).
What are the key properties of 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide?
2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide has a molecular weight of 409.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 118183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).