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

C23H27FN6O5S — CID 157386024

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOC1CN(S(=O)(=O)Nc2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cccc(F)c3)nc2C)C1
InChIInChI=1S/C23H27FN6O5S/c1-14-19(27-36(32,33)30-12-18(13-30)34-4)8-9-20(25-14)23-21(29(3)28-26-23)11-22(31)35-15(2)16-6-5-7-17(24)10-16/h5-10,15,18,27H,11-13H2,1-4H3/t15-/m1/s1
InChIKeyLFHCPHKDYOTYIX-OAHLLOKOSA-N
MW518.57 g/mol
LogP2.16
Rot. Bonds9

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

[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 157386024) has the molecular formula C23H27FN6O5S and a molecular weight of 518.57 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID157386024
Molecular FormulaC23H27FN6O5S
Molecular Weight518.57 g/mol
Exact Mass518.17
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCOC1CN(S(=O)(=O)Nc2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cccc(F)c3)nc2C)C1
InChIInChI=1S/C23H27FN6O5S/c1-14-19(27-36(32,33)30-12-18(13-30)34-4)8-9-20(25-14)23-21(29(3)28-26-23)11-22(31)35-15(2)16-6-5-7-17(24)10-16/h5-10,15,18,27H,11-13H2,1-4H3/t15-/m1/s1
InChIKeyLFHCPHKDYOTYIX-OAHLLOKOSA-N
XLogP2.16
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.16
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-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 157386024) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is COC1CN(S(=O)(=O)Nc2ccc(-c3nnn(C)c3CC(=O)O[C@H](C)c3cccc(F)c3)nc2C)C1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is LFHCPHKDYOTYIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27FN6O5S/c1-14-19(27-36(32,33)30-12-18(13-30)34-4)8-9-20(25-14)23-21(29(3)28-26-23)11-22(31)35-15(2)16-6-5-7-17(24)10-16/h5-10,15,18,27H,11-13H2,1-4H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 518.57 g/mol, XLogP of 2.16, 9 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-[5-[5-[(3-methoxyazetidin-1-yl)sulfonylamino]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 157386024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).