4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one

C42H42F2N10O4 — CID 157412489

About 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one

4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one (PubChem CID 157412489) has the molecular formula C42H42F2N10O4 and a molecular weight of 788.86 g/mol. Its IUPAC name is 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one
• PubChem CID: 157412489
• Molecular Formula: C42H42F2N10O4
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.34
• IUPAC Name: 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one
• SMILES: CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
• InChI: InChI=1S/C21H22FN5O2.C21H20FN5O2/c2*1-26-8-6-13(10-20(26)28)16-11-23-19(27-12-24-25-21(16)27)5-2-14-15-7-9-29-18(15)4-3-17(14)22/h3-4,11-13H,2,5-10H2,1H3;3-4,10-12H,2,5-9H2,1H3
• InChIKey: BOLIDUJSDBJOMM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 145.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?

The IUPAC name of 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one (CID 157412489) is 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one.

What is the SMILES notation for 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?

The canonical SMILES for 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one is CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O.

What is the InChIKey of 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?

The InChIKey is BOLIDUJSDBJOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2.C21H20FN5O2/c2*1-26-8-6-13(10-20(26)28)16-11-23-19(27-12-24-25-21(16)27)5-2-14-15-7-9-29-18(15)4-3-17(14)22/h3-4,11-13H,2,5-10H2,1H3;3-4,10-12H,2,5-9H2,1H3.

What are the key properties of 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one?

4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one has a molecular weight of 788.86 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 157412489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).