[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate

C22H24FN5O5S — CID 157386021

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1COC1
InChIInChI=1S/C22H24FN5O5S/c1-13-18(26-34(30,31)17-11-32-12-17)7-8-19(24-13)22-20(28(3)27-25-22)10-21(29)33-14(2)15-5-4-6-16(23)9-15/h4-9,14,17,26H,10-12H2,1-3H3/t14-/m1/s1
InChIKeyNDHHUMHWDQWTKX-CQSZACIVSA-N
MW489.53 g/mol
LogP2.31
Rot. Bonds8

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 157386021) has the molecular formula C22H24FN5O5S and a molecular weight of 489.53 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
PubChem CID157386021
Molecular FormulaC22H24FN5O5S
Molecular Weight489.53 g/mol
Exact Mass489.15
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1COC1
InChIInChI=1S/C22H24FN5O5S/c1-13-18(26-34(30,31)17-11-32-12-17)7-8-19(24-13)22-20(28(3)27-25-22)10-21(29)33-14(2)15-5-4-6-16(23)9-15/h4-9,14,17,26H,10-12H2,1-3H3/t14-/m1/s1
InChIKeyNDHHUMHWDQWTKX-CQSZACIVSA-N
XLogP2.31
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate (CID 157386021) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C1COC1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is NDHHUMHWDQWTKX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24FN5O5S/c1-13-18(26-34(30,31)17-11-32-12-17)7-8-19(24-13)22-20(28(3)27-25-22)10-21(29)33-14(2)15-5-4-6-16(23)9-15/h4-9,14,17,26H,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 489.53 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(oxetan-3-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 157386021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).