ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

C22H21F3N4O5S — CID 24794829

About ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 24794829) has the molecular formula C22H21F3N4O5S and a molecular weight of 510.49 g/mol. Its IUPAC name is ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 24794829
• Molecular Formula: C22H21F3N4O5S
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.12
• IUPAC Name: ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)c(C)c3)C2)nc1C(F)F
• InChI: InChI=1S/C22H21F3N4O5S/c1-3-34-22(31)16-7-14(8-26)20(27-18(16)19(24)25)29-9-15(10-29)21(30)28-35(32,33)11-13-4-5-17(23)12(2)6-13/h4-7,15,19H,3,9-11H2,1-2H3,(H,28,30)
• InChIKey: DZMPWUDRYHBOMF-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 129.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (CID 24794829) is ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)c(C)c3)C2)nc1C(F)F.

What is the InChIKey of ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?

The InChIKey is DZMPWUDRYHBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5S/c1-3-34-22(31)16-7-14(8-26)20(27-18(16)19(24)25)29-9-15(10-29)21(30)28-35(32,33)11-13-4-5-17(23)12(2)6-13/h4-7,15,19H,3,9-11H2,1-2H3,(H,28,30).

What are the key properties of ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?

ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24794829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).