2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide

C21H17FN6O2 — CID 126642433

About 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide

2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide (PubChem CID 126642433) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
• PubChem CID: 126642433
• Molecular Formula: C21H17FN6O2
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.14
• IUPAC Name: 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
• SMILES: CCNC(=O)Cc1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
• InChI: InChI=1S/C21H17FN6O2/c1-2-24-18(29)8-13-6-7-28(27-13)17-9-15(26-16-11-25-21(30)20(16)17)19-12(10-23)4-3-5-14(19)22/h3-7,9H,2,8,11H2,1H3,(H,24,29)(H,25,30)
• InChIKey: BMZVSJRIYPNLAX-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?

The IUPAC name of 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide (CID 126642433) is 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?

The canonical SMILES for 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide is CCNC(=O)Cc1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.

What is the InChIKey of 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?

The InChIKey is BMZVSJRIYPNLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-2-24-18(29)8-13-6-7-28(27-13)17-9-15(26-16-11-25-21(30)20(16)17)19-12(10-23)4-3-5-14(19)22/h3-7,9H,2,8,11H2,1H3,(H,24,29)(H,25,30).

What are the key properties of 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide?

2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide has a molecular weight of 404.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide is sourced from PubChem (CID 126642433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).