ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate

C19H19N5O5S — CID 68913449

IUPACethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)ncc(C#N)c1N1CC(C(=O)NS(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C19H19N5O5S/c1-3-29-19(26)16-12(2)22-8-13(7-20)17(16)24-10-14(11-24)18(25)23-30(27,28)15-5-4-6-21-9-15/h4-6,8-9,14H,3,10-11H2,1-2H3,(H,23,25)
InChIKeyIVMVKQDWPPPTEC-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.77
Rot. Bonds6

About ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 68913449) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
PubChem CID68913449
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Nameethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)ncc(C#N)c1N1CC(C(=O)NS(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C19H19N5O5S/c1-3-29-19(26)16-12(2)22-8-13(7-20)17(16)24-10-14(11-24)18(25)23-30(27,28)15-5-4-6-21-9-15/h4-6,8-9,14H,3,10-11H2,1-2H3,(H,23,25)
InChIKeyIVMVKQDWPPPTEC-UHFFFAOYSA-N
XLogP0.77
TPSA142.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223
ethyl 5-cyano-4-[3-[2-[(4-fluorophenyl)methylsulfonylamino]-2-oxoethyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 69225017
difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
CID 160572647
propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 68915922
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 11539926
ethyl 5-cyano-3-hydroxy-2-methylpyridine-4-carboxylate
CID 15599062
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
(3R)-1-(cyclopropanecarbonyl)-N-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95311721
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609532
CID 87817671
CID 87817671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate (CID 68913449) is ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1c(C)ncc(C#N)c1N1CC(C(=O)NS(=O)(=O)c2cccnc2)C1.
What is the InChIKey of ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is IVMVKQDWPPPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-3-29-19(26)16-12(2)22-8-13(7-20)17(16)24-10-14(11-24)18(25)23-30(27,28)15-5-4-6-21-9-15/h4-6,8-9,14H,3,10-11H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-4-[3-(pyridin-3-ylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68913449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).