ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate

C21H28N4O5S — CID 69224603

IUPACethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C
InChIInChI=1S/C21H28N4O5S/c1-3-30-21(27)18-9-16(10-22)19(23-14(18)2)25-11-17(12-25)20(26)24-31(28,29)13-15-7-5-4-6-8-15/h9,15,17H,3-8,11-13H2,1-2H3,(H,24,26)
InChIKeyWGFQRYABVMIEHB-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.90
Rot. Bonds7

About ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 69224603) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID69224603
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C
InChIInChI=1S/C21H28N4O5S/c1-3-30-21(27)18-9-16(10-22)19(23-14(18)2)25-11-17(12-25)20(26)24-31(28,29)13-15-7-5-4-6-8-15/h9,15,17H,3-8,11-13H2,1-2H3,(H,24,26)
InChIKeyWGFQRYABVMIEHB-UHFFFAOYSA-N
XLogP1.90
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.90
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-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 69224603) is ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is WGFQRYABVMIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-3-30-21(27)18-9-16(10-22)19(23-14(18)2)25-11-17(12-25)20(26)24-31(28,29)13-15-7-5-4-6-8-15/h9,15,17H,3-8,11-13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 1.90, 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-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 69224603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).