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

C21H22FN5O2 — CID 157412490

IUPAC4-[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
SMILESCN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
InChIInChI=1S/C21H22FN5O2/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/h3-4,11-13H,2,5-10H2,1H3
InChIKeyIDRJAKCBYSJYRK-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.32
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-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-methylpiperidin-2-one (PubChem CID 157412490) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 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-methylpiperidin-2-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-methylpiperidin-2-one
PubChem CID157412490
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
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-methylpiperidin-2-one
SMILESCN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1=O
InChIInChI=1S/C21H22FN5O2/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/h3-4,11-13H,2,5-10H2,1H3
InChIKeyIDRJAKCBYSJYRK-UHFFFAOYSA-N
XLogP2.32
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.32
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-methylpiperidin-2-one with MolForge

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Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
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
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
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyridine-3-carboxamide
CID 156340526
1-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pyrrolidin-2-one
CID 156340534
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3-methoxypropanamide
CID 156340639
US9580437, Example 10
CID 121412539

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-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-methylpiperidin-2-one (CID 157412490) 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-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-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-methylpiperidin-2-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-methylpiperidin-2-one?
The InChIKey is IDRJAKCBYSJYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/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/h3-4,11-13H,2,5-10H2,1H3.
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-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-methylpiperidin-2-one has a molecular weight of 395.44 g/mol, XLogP of 2.32, 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-methylpiperidin-2-one is sourced from PubChem (CID 157412490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).