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

C49H40Cl2F9N9O12S2 — CID 87609714

IUPACethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/2C21H18ClF3N4O5S.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)11-12-4-3-5-15(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;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13)
InChIKeyGNEKUPYZJWZGAJ-UHFFFAOYSA-N
MW1252.93 g/mol
LogP7.57
Rot. Bonds15

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

ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87609714) has the molecular formula C49H40Cl2F9N9O12S2 and a molecular weight of 1252.93 g/mol. Its IUPAC name is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87609714
Molecular FormulaC49H40Cl2F9N9O12S2
Molecular Weight1252.93 g/mol
Exact Mass1251.15
IUPAC Nameethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/2C21H18ClF3N4O5S.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)11-12-4-3-5-15(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;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13)
InChIKeyGNEKUPYZJWZGAJ-UHFFFAOYSA-N
XLogP7.57
TPSA309.11 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.93
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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

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Related Compounds

Ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 87609041
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
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
Ethyl 6-[3-[(4-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87609344
4-Cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 87609350
Ethyl 6-[3-[(4-chloro-2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2,6-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87609391
Ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87609509
Ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609513
Ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87609548
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
6-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 87609675
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87609714) is ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-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)Cc3cccc(Cl)c3)C2)nc1C(F)(F)F.CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)C2)nc1C(F)(F)F.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GNEKUPYZJWZGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18ClF3N4O5S.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)11-12-4-3-5-15(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;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h2*3-7,14H,2,9-11H2,1H3,(H,28,30);1-3H,(H,12,13).
What are the key properties of ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 1252.93 g/mol, XLogP of 7.57, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-[3-[(3-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87609714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).