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

C21H18ClF3N4O5S — CID 24794830

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

ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 24794830) has the molecular formula C21H18ClF3N4O5S and a molecular weight of 530.91 g/mol. Its IUPAC name is ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
• PubChem CID: 24794830
• Molecular Formula: C21H18ClF3N4O5S
• Molecular Weight: 530.91 g/mol
• Exact Mass: 530.06
• IUPAC Name: ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3Cl)C2)nc1C(F)F
• InChI: InChI=1S/C21H18ClF3N4O5S/c1-2-34-21(31)15-5-12(7-26)19(27-17(15)18(24)25)29-8-13(9-29)20(30)28-35(32,33)10-11-3-4-14(23)6-16(11)22/h3-6,13,18H,2,8-10H2,1H3,(H,28,30)
• InChIKey: LTFLAEJWAKWUEH-UHFFFAOYSA-N
• XLogP: 2.94
• 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	530.91
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (CID 24794830) is ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3Cl)C2)nc1C(F)F.

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

The InChIKey is LTFLAEJWAKWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S/c1-2-34-21(31)15-5-12(7-26)19(27-17(15)18(24)25)29-8-13(9-29)20(30)28-35(32,33)10-11-3-4-14(23)6-16(11)22/h3-6,13,18H,2,8-10H2,1H3,(H,28,30).

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

ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 530.91 g/mol, XLogP of 2.94, 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-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24794830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).