ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

C21H21FN4O5S — CID 15983175

IUPACethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C21H21FN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyGKUTXOAQZPNFCB-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.66
Rot. Bonds7

About ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 15983175) has the molecular formula C21H21FN4O5S and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID15983175
Molecular FormulaC21H21FN4O5S
Molecular Weight460.49 g/mol
Exact Mass460.12
IUPAC Nameethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C
InChIInChI=1S/C21H21FN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27)
InChIKeyGKUTXOAQZPNFCB-UHFFFAOYSA-N
XLogP1.66
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.66
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-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate (CID 15983175) is ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is GKUTXOAQZPNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S/c1-3-31-21(28)18-8-15(9-23)19(24-13(18)2)26-10-16(11-26)20(27)25-32(29,30)12-14-4-6-17(22)7-5-14/h4-8,16H,3,10-12H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 1.66, 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-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15983175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).