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

C21H20FN5O2 — CID 157259260

IUPAC4-[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
SMILESCN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O
InChIInChI=1S/C21H20FN5O2/c1-26-8-6-13(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/h3-4,10-12H,2,5-9H2,1H3
InChIKeyHQVNJSVAUOOPDK-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.23
Rot. Bonds4

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-methyl-2,3-dihydropyridin-6-one (PubChem CID 157259260) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 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.

Molecular Properties

Compound Name4-[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
PubChem CID157259260
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name4-[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
SMILESCN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O
InChIInChI=1S/C21H20FN5O2/c1-26-8-6-13(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/h3-4,10-12H,2,5-9H2,1H3
InChIKeyHQVNJSVAUOOPDK-UHFFFAOYSA-N
XLogP2.23
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

Mak-683
CID 121412508
Elzovantinib
CID 137455315
US9580437, Example 11
CID 121432925
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 166632138
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168270399
7-[(R)-2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-[1,2,4]-triazolo[1,5-a]pyrimidine
CID 46842838
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827
US9580437, Example 17
CID 121432828
US9580437, Example 57
CID 121432869
US9580437, Example 167
CID 121432883

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?
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 (CID 157259260) 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.
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?
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 is 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?
The InChIKey is HQVNJSVAUOOPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-26-8-6-13(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/h3-4,10-12H,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-methyl-2,3-dihydropyridin-6-one has a molecular weight of 393.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 157259260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).