ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C21H17Cl2F3N4O5S — CID 24794611

IUPACethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)nc1C(F)(F)F
InChIInChI=1S/C21H17Cl2F3N4O5S/c1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23/h3-6,13H,2,8-10H2,1H3,(H,29,31)
InChIKeyZBXKSBOSSZQTSB-UHFFFAOYSA-N
MW565.36 g/mol
LogP3.54
Rot. Bonds7

About ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24794611) has the molecular formula C21H17Cl2F3N4O5S and a molecular weight of 565.36 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24794611
Molecular FormulaC21H17Cl2F3N4O5S
Molecular Weight565.36 g/mol
Exact Mass564.02
IUPAC Nameethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)nc1C(F)(F)F
InChIInChI=1S/C21H17Cl2F3N4O5S/c1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23/h3-6,13H,2,8-10H2,1H3,(H,29,31)
InChIKeyZBXKSBOSSZQTSB-UHFFFAOYSA-N
XLogP3.54
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24794611) is ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZBXKSBOSSZQTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O5S/c1-2-35-20(32)15-5-12(7-27)18(28-17(15)21(24,25)26)30-8-13(9-30)19(31)29-36(33,34)10-11-3-4-14(22)6-16(11)23/h3-6,13H,2,8-10H2,1H3,(H,29,31).
What are the key properties of ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 565.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[(2,4-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).