ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

C28H22ClF6N5O7S — CID 87609344

IUPACethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O5S.C7H4F3NO2/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-3-5-15(22)6-4-12;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13)
InChIKeyMNHLLZAEKWQWQR-UHFFFAOYSA-N
MW722.02 g/mol
LogP4.68
Rot. Bonds8

About ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609344) has the molecular formula C28H22ClF6N5O7S and a molecular weight of 722.02 g/mol. Its IUPAC name is ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609344
Molecular FormulaC28H22ClF6N5O7S
Molecular Weight722.02 g/mol
Exact Mass721.08
IUPAC Nameethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O5S.C7H4F3NO2/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-3-5-15(22)6-4-12;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13)
InChIKeyMNHLLZAEKWQWQR-UHFFFAOYSA-N
XLogP4.68
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.02
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609344) is ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MNHLLZAEKWQWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S.C7H4F3NO2/c1-2-34-20(31)16-7-13(8-26)18(27-17(16)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-3-5-15(22)6-4-12;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13).
What are the key properties of ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 722.02 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).