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

C22H21F3N4O5S — CID 15983055

IUPACethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nc1C
InChIInChI=1S/C22H21F3N4O5S/c1-3-34-21(31)18-8-15(9-26)19(27-13(18)2)29-10-16(11-29)20(30)28-35(32,33)12-14-5-4-6-17(7-14)22(23,24)25/h4-8,16H,3,10-12H2,1-2H3,(H,28,30)
InChIKeyYEBSUQZFWGNSHC-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.54
Rot. Bonds7

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

ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 15983055) has the molecular formula C22H21F3N4O5S and a molecular weight of 510.49 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
PubChem CID15983055
Molecular FormulaC22H21F3N4O5S
Molecular Weight510.49 g/mol
Exact Mass510.12
IUPAC Nameethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nc1C
InChIInChI=1S/C22H21F3N4O5S/c1-3-34-21(31)18-8-15(9-26)19(27-13(18)2)29-10-16(11-29)20(30)28-35(32,33)12-14-5-4-6-17(7-14)22(23,24)25/h4-8,16H,3,10-12H2,1-2H3,(H,28,30)
InChIKeyYEBSUQZFWGNSHC-UHFFFAOYSA-N
XLogP2.54
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (CID 15983055) is ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is YEBSUQZFWGNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5S/c1-3-34-21(31)18-8-15(9-26)19(27-13(18)2)29-10-16(11-29)20(30)28-35(32,33)12-14-5-4-6-17(7-14)22(23,24)25/h4-8,16H,3,10-12H2,1-2H3,(H,28,30).
What are the key properties of ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 15983055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).