ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

C21H19ClF2N4O5S — CID 24794988

IUPACethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)F
InChIInChI=1S/C21H19ClF2N4O5S/c1-2-33-21(30)15-7-13(8-25)19(26-17(15)18(23)24)28-9-14(10-28)20(29)27-34(31,32)11-12-5-3-4-6-16(12)22/h3-7,14,18H,2,9-11H2,1H3,(H,27,29)
InChIKeyINASUZBBYRYNGS-UHFFFAOYSA-N
MW512.92 g/mol
LogP2.80
Rot. Bonds8

About ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 24794988) has the molecular formula C21H19ClF2N4O5S and a molecular weight of 512.92 g/mol. Its IUPAC name is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID24794988
Molecular FormulaC21H19ClF2N4O5S
Molecular Weight512.92 g/mol
Exact Mass512.07
IUPAC Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)F
InChIInChI=1S/C21H19ClF2N4O5S/c1-2-33-21(30)15-7-13(8-25)19(26-17(15)18(23)24)28-9-14(10-28)20(29)27-34(31,32)11-12-5-3-4-6-16(12)22/h3-7,14,18H,2,9-11H2,1H3,(H,27,29)
InChIKeyINASUZBBYRYNGS-UHFFFAOYSA-N
XLogP2.80
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (CID 24794988) is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)F.
What is the InChIKey of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is INASUZBBYRYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O5S/c1-2-33-21(30)15-7-13(8-25)19(26-17(15)18(23)24)28-9-14(10-28)20(29)27-34(31,32)11-12-5-3-4-6-16(12)22/h3-7,14,18H,2,9-11H2,1H3,(H,27,29).
What are the key properties of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 512.92 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).