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

C21H18ClF3N4O5S — CID 24794610

IUPACethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O5S/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-4-3-5-15(22)6-12/h3-7,14H,2,9-11H2,1H3,(H,28,30)
InChIKeyPECXZSSVLFSZDJ-UHFFFAOYSA-N
MW530.91 g/mol
LogP2.88
Rot. Bonds7

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

ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24794610) has the molecular formula C21H18ClF3N4O5S and a molecular weight of 530.91 g/mol. Its IUPAC name is ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24794610
Molecular FormulaC21H18ClF3N4O5S
Molecular Weight530.91 g/mol
Exact Mass530.06
IUPAC Nameethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O5S/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-4-3-5-15(22)6-12/h3-7,14H,2,9-11H2,1H3,(H,28,30)
InChIKeyPECXZSSVLFSZDJ-UHFFFAOYSA-N
XLogP2.88
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.91
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24794610) is ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PECXZSSVLFSZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-4-3-5-15(22)6-12/h3-7,14H,2,9-11H2,1H3,(H,28,30).
What are the key properties of ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 530.91 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).