1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone

C21H23FN6O2 — CID 138516128

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H23FN6O2/c1-13(29)27-7-4-14(5-8-27)16-10-23-21(28-12-25-26-20(16)28)24-11-17-15-6-9-30-19(15)3-2-18(17)22/h2-3,10,12,14H,4-9,11H2,1H3,(H,23,24)
InChIKeyGYXUFRNFFVEZAF-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.54
Rot. Bonds4

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone (PubChem CID 138516128) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone
PubChem CID138516128
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C21H23FN6O2/c1-13(29)27-7-4-14(5-8-27)16-10-23-21(28-12-25-26-20(16)28)24-11-17-15-6-9-30-19(15)3-2-18(17)22/h2-3,10,12,14H,4-9,11H2,1H3,(H,23,24)
InChIKeyGYXUFRNFFVEZAF-UHFFFAOYSA-N
XLogP2.54
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone (CID 138516128) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone?
The InChIKey is GYXUFRNFFVEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13(29)27-7-4-14(5-8-27)16-10-23-21(28-12-25-26-20(16)28)24-11-17-15-6-9-30-19(15)3-2-18(17)22/h2-3,10,12,14H,4-9,11H2,1H3,(H,23,24).
What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone?
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone has a molecular weight of 410.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138516128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).