ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate

C21H20ClFN4O5S — CID 68701928

IUPACethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1CF
InChIInChI=1S/C21H20ClFN4O5S/c1-2-32-21(29)16-7-14(9-24)19(25-18(16)8-23)27-10-15(11-27)20(28)26-33(30,31)12-13-5-3-4-6-17(13)22/h3-7,15H,2,8,10-12H2,1H3,(H,26,28)
InChIKeyQSQAWDAGUFOSAA-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.34
Rot. Bonds8

About ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate

ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate (PubChem CID 68701928) has the molecular formula C21H20ClFN4O5S and a molecular weight of 494.93 g/mol. Its IUPAC name is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
PubChem CID68701928
Molecular FormulaC21H20ClFN4O5S
Molecular Weight494.93 g/mol
Exact Mass494.08
IUPAC Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1CF
InChIInChI=1S/C21H20ClFN4O5S/c1-2-32-21(29)16-7-14(9-24)19(25-18(16)8-23)27-10-15(11-27)20(28)26-33(30,31)12-13-5-3-4-6-17(13)22/h3-7,15H,2,8,10-12H2,1H3,(H,26,28)
InChIKeyQSQAWDAGUFOSAA-UHFFFAOYSA-N
XLogP2.34
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate (CID 68701928) is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1CF.
What is the InChIKey of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate?
The InChIKey is QSQAWDAGUFOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O5S/c1-2-32-21(29)16-7-14(9-24)19(25-18(16)8-23)27-10-15(11-27)20(28)26-33(30,31)12-13-5-3-4-6-17(13)22/h3-7,15H,2,8,10-12H2,1H3,(H,26,28).
What are the key properties of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate?
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate has a molecular weight of 494.93 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 68701928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).