ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid

C30H27F6N5O7S — CID 87609135

IUPACethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C(C)F.O=C(O)c1cccnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C22H23FN4O5S.C8H4F5NO2/c1-3-32-22(29)18-9-16(10-24)20(25-19(18)14(2)23)27-11-17(12-27)21(28)26-33(30,31)13-15-7-5-4-6-8-15;9-7(10,8(11,12)13)5-4(6(15)16)2-1-3-14-5/h4-9,14,17H,3,11-13H2,1-2H3,(H,26,28);1-3H,(H,15,16)
InChIKeySURVPUAORGZGSD-UHFFFAOYSA-N
MW715.63 g/mol
LogP4.68
Rot. Bonds10

About ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid

ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid (PubChem CID 87609135) has the molecular formula C30H27F6N5O7S and a molecular weight of 715.63 g/mol. Its IUPAC name is ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
PubChem CID87609135
Molecular FormulaC30H27F6N5O7S
Molecular Weight715.63 g/mol
Exact Mass715.15
IUPAC Nameethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C(C)F.O=C(O)c1cccnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C22H23FN4O5S.C8H4F5NO2/c1-3-32-22(29)18-9-16(10-24)20(25-19(18)14(2)23)27-11-17(12-27)21(28)26-33(30,31)13-15-7-5-4-6-8-15;9-7(10,8(11,12)13)5-4(6(15)16)2-1-3-14-5/h4-9,14,17H,3,11-13H2,1-2H3,(H,26,28);1-3H,(H,15,16)
InChIKeySURVPUAORGZGSD-UHFFFAOYSA-N
XLogP4.68
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid (CID 87609135) is ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C(C)F.O=C(O)c1cccnc1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
The InChIKey is SURVPUAORGZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S.C8H4F5NO2/c1-3-32-22(29)18-9-16(10-24)20(25-19(18)14(2)23)27-11-17(12-27)21(28)26-33(30,31)13-15-7-5-4-6-8-15;9-7(10,8(11,12)13)5-4(6(15)16)2-1-3-14-5/h4-9,14,17H,3,11-13H2,1-2H3,(H,26,28);1-3H,(H,15,16).
What are the key properties of ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid?
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid has a molecular weight of 715.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(1-fluoroethyl)pyridine-3-carboxylate;2-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).