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

C50H39F11N10O12S2 — CID 87609673

IUPAC4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.N#Cc1ccnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/2C21H18F4N4O5S.C8H3F3N2O2/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;1-2-34-20(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;9-8(10,11)6-5(7(14)15)4(3-12)1-2-13-6/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-2H,(H,14,15)
InChIKeyCYOWZFMTLBEEOY-UHFFFAOYSA-N
MW1245.03 g/mol
LogP6.41
Rot. Bonds15

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

4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87609673) has the molecular formula C50H39F11N10O12S2 and a molecular weight of 1245.03 g/mol. Its IUPAC name is 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID87609673
Molecular FormulaC50H39F11N10O12S2
Molecular Weight1245.03 g/mol
Exact Mass1244.20
IUPAC Name4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.N#Cc1ccnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/2C21H18F4N4O5S.C8H3F3N2O2/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;1-2-34-20(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;9-8(10,11)6-5(7(14)15)4(3-12)1-2-13-6/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-2H,(H,14,15)
InChIKeyCYOWZFMTLBEEOY-UHFFFAOYSA-N
XLogP6.41
TPSA332.90 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.03
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-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 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 87609673) is 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)C2)nc1C(F)(F)F.N#Cc1ccnc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CYOWZFMTLBEEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F4N4O5S.C8H3F3N2O2/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;1-2-34-20(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;9-8(10,11)6-5(7(14)15)4(3-12)1-2-13-6/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-2H,(H,14,15).
What are the key properties of 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1245.03 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(3-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87609673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).