ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C42H36F8N8O10S2 — CID 87609702

IUPACethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3F)C2)nc1C(F)(F)F
InChIInChI=1S/2C21H18F4N4O5S/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)11-12-4-3-5-15(22)6-12;1-2-34-20(31)15-7-13(8-26)18(27-17(15)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-5-3-4-6-16(12)22/h2*3-7,14H,2,9-11H2,1H3,(H,28,30)
InChIKeyCJZQNIIXMRPUIL-UHFFFAOYSA-N
MW1028.91 g/mol
LogP4.74
Rot. Bonds14

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

ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87609702) has the molecular formula C42H36F8N8O10S2 and a molecular weight of 1028.91 g/mol. Its IUPAC name is ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87609702
Molecular FormulaC42H36F8N8O10S2
Molecular Weight1028.91 g/mol
Exact Mass1028.19
IUPAC Nameethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3F)C2)nc1C(F)(F)F
InChIInChI=1S/2C21H18F4N4O5S/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)11-12-4-3-5-15(22)6-12;1-2-34-20(31)15-7-13(8-26)18(27-17(15)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-5-3-4-6-16(12)22/h2*3-7,14H,2,9-11H2,1H3,(H,28,30)
InChIKeyCJZQNIIXMRPUIL-UHFFFAOYSA-N
XLogP4.74
TPSA258.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.91
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 87609702) is ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3F)C2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CJZQNIIXMRPUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F4N4O5S/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)11-12-4-3-5-15(22)6-12;1-2-34-20(31)15-7-13(8-26)18(27-17(15)21(23,24)25)29-9-14(10-29)19(30)28-35(32,33)11-12-5-3-4-6-16(12)22/h2*3-7,14H,2,9-11H2,1H3,(H,28,30).
What are the key properties of ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1028.91 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87609702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).