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

C29H24F7N5O7S — CID 87609274

IUPACethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O5S.C7H4F3NO2/c1-3-35-21(32)16-7-13(8-27)19(28-18(16)22(24,25)26)30-9-15(10-30)20(31)29-36(33,34)11-14-6-12(2)4-5-17(14)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,15H,3,9-11H2,1-2H3,(H,29,31);1-3H,(H,12,13)
InChIKeyPQHYFGUPCJJJMC-UHFFFAOYSA-N
MW719.59 g/mol
LogP4.48
Rot. Bonds8

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

ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609274) has the molecular formula C29H24F7N5O7S and a molecular weight of 719.59 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609274
Molecular FormulaC29H24F7N5O7S
Molecular Weight719.59 g/mol
Exact Mass719.13
IUPAC Nameethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O5S.C7H4F3NO2/c1-3-35-21(32)16-7-13(8-27)19(28-18(16)22(24,25)26)30-9-15(10-30)20(31)29-36(33,34)11-14-6-12(2)4-5-17(14)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,15H,3,9-11H2,1-2H3,(H,29,31);1-3H,(H,12,13)
InChIKeyPQHYFGUPCJJJMC-UHFFFAOYSA-N
XLogP4.48
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-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 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609274) is ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is PQHYFGUPCJJJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O5S.C7H4F3NO2/c1-3-35-21(32)16-7-13(8-27)19(28-18(16)22(24,25)26)30-9-15(10-30)20(31)29-36(33,34)11-14-6-12(2)4-5-17(14)23;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h4-7,15H,3,9-11H2,1-2H3,(H,29,31);1-3H,(H,12,13).
What are the key properties of ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 719.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).