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

C22H26FN5O4S — CID 157386022

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C22H26FN5O4S/c1-13(2)33(30,31)26-18-9-10-19(24-14(18)3)22-20(28(5)27-25-22)12-21(29)32-15(4)16-7-6-8-17(23)11-16/h6-11,13,15,26H,12H2,1-5H3/t15-/m1/s1
InChIKeyZZRNLPRZEKTEDM-OAHLLOKOSA-N
MW475.55 g/mol
LogP3.32
Rot. Bonds8

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

[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 157386022) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
PubChem CID157386022
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C22H26FN5O4S/c1-13(2)33(30,31)26-18-9-10-19(24-14(18)3)22-20(28(5)27-25-22)12-21(29)32-15(4)16-7-6-8-17(23)11-16/h6-11,13,15,26H,12H2,1-5H3/t15-/m1/s1
InChIKeyZZRNLPRZEKTEDM-OAHLLOKOSA-N
XLogP3.32
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.32
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-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate (CID 157386022) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-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-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(=O)(=O)C(C)C.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is ZZRNLPRZEKTEDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-13(2)33(30,31)26-18-9-10-19(24-14(18)3)22-20(28(5)27-25-22)12-21(29)32-15(4)16-7-6-8-17(23)11-16/h6-11,13,15,26H,12H2,1-5H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 475.55 g/mol, XLogP of 3.32, 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-[3-methyl-5-[6-methyl-5-(propan-2-ylsulfonylamino)-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 157386022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).