[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C21H24FN5O4S — CID 158936300

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C
InChIInChI=1S/C21H24FN5O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15/h6-11,14,25H,5,12H2,1-4H3/t14-/m1/s1
InChIKeyXFXIXFPGTMMWBA-CQSZACIVSA-N
MW461.52 g/mol
LogP2.93
Rot. Bonds8

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 158936300) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID158936300
Molecular FormulaC21H24FN5O4S
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C
InChIInChI=1S/C21H24FN5O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15/h6-11,14,25H,5,12H2,1-4H3/t14-/m1/s1
InChIKeyXFXIXFPGTMMWBA-CQSZACIVSA-N
XLogP2.93
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 158936300) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is CCS(=O)(=O)Nc1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)nc1C.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is XFXIXFPGTMMWBA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c1-5-32(29,30)25-17-9-10-18(23-13(17)2)21-19(27(4)26-24-21)12-20(28)31-14(3)15-7-6-8-16(22)11-15/h6-11,14,25H,5,12H2,1-4H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 461.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(ethylsulfonylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 158936300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).