ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

C22H23FN4O5S — CID 69225017

IUPACethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)ncc(C#N)c1N1CC(CC(=O)NS(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4O5S/c1-3-32-22(29)20-14(2)25-10-17(9-24)21(20)27-11-16(12-27)8-19(28)26-33(30,31)13-15-4-6-18(23)7-5-15/h4-7,10,16H,3,8,11-13H2,1-2H3,(H,26,28)
InChIKeyDVWSWJCJGULHAO-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.05
Rot. Bonds8

About ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 69225017) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID69225017
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Nameethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)ncc(C#N)c1N1CC(CC(=O)NS(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4O5S/c1-3-32-22(29)20-14(2)25-10-17(9-24)21(20)27-11-16(12-27)8-19(28)26-33(30,31)13-15-4-6-18(23)7-5-15/h4-7,10,16H,3,8,11-13H2,1-2H3,(H,26,28)
InChIKeyDVWSWJCJGULHAO-UHFFFAOYSA-N
XLogP2.05
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 69225017) is ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1c(C)ncc(C#N)c1N1CC(CC(=O)NS(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is DVWSWJCJGULHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-3-32-22(29)20-14(2)25-10-17(9-24)21(20)27-11-16(12-27)8-19(28)26-33(30,31)13-15-4-6-18(23)7-5-15/h4-7,10,16H,3,8,11-13H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 69225017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).