2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

C22H28ClFN4O2 — CID 139792927

IUPAC2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCc1c(C2CCN(CCn3nc4n(c3=O)CCCC4)CC2)oc2cc(F)ccc12.Cl
InChIInChI=1S/C22H27FN4O2.ClH/c1-15-18-6-5-17(23)14-19(18)29-21(15)16-7-10-25(11-8-16)12-13-27-22(28)26-9-3-2-4-20(26)24-27;/h5-6,14,16H,2-4,7-13H2,1H3;1H
InChIKeyATWFRSUPDPUJLU-UHFFFAOYSA-N
MW434.94 g/mol
LogP3.88
Rot. Bonds4

About 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (PubChem CID 139792927) has the molecular formula C22H28ClFN4O2 and a molecular weight of 434.94 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
PubChem CID139792927
Molecular FormulaC22H28ClFN4O2
Molecular Weight434.94 g/mol
Exact Mass434.19
IUPAC Name2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCc1c(C2CCN(CCn3nc4n(c3=O)CCCC4)CC2)oc2cc(F)ccc12.Cl
InChIInChI=1S/C22H27FN4O2.ClH/c1-15-18-6-5-17(23)14-19(18)29-21(15)16-7-10-25(11-8-16)12-13-27-22(28)26-9-3-2-4-20(26)24-27;/h5-6,14,16H,2-4,7-13H2,1H3;1H
InChIKeyATWFRSUPDPUJLU-UHFFFAOYSA-N
XLogP3.88
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The IUPAC name of 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (CID 139792927) is 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is Cc1c(C2CCN(CCn3nc4n(c3=O)CCCC4)CC2)oc2cc(F)ccc12.Cl.
What is the InChIKey of 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The InChIKey is ATWFRSUPDPUJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.ClH/c1-15-18-6-5-17(23)14-19(18)29-21(15)16-7-10-25(11-8-16)12-13-27-22(28)26-9-3-2-4-20(26)24-27;/h5-6,14,16H,2-4,7-13H2,1H3;1H.
What are the key properties of 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride has a molecular weight of 434.94 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-3-methyl-1-benzofuran-2-yl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is sourced from PubChem (CID 139792927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).