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

C51H50F5N9O12S2 — CID 87609509

IUPACethyl 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
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CF.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H25FN4O5S.C21H21FN4O5S.C7H4F3NO2/c1-2-33-23(30)19-12-18(14-25)21(26-20(19)13-24)28-10-8-17(9-11-28)22(29)27-34(31,32)15-16-6-4-3-5-7-16;1-2-31-21(28)17-8-15(10-23)19(24-18(17)9-22)26-11-16(12-26)20(27)25-32(29,30)13-14-6-4-3-5-7-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,12,17H,2,8-11,13,15H2,1H3,(H,27,29);3-8,16H,2,9,11-13H2,1H3,(H,25,27);1-3H,(H,12,13)
InChIKeyMZUWLLNAQUWXIZ-UHFFFAOYSA-N
MW1140.14 g/mol
LogP5.94
Rot. Bonds17

About 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

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 (PubChem CID 87609509) has the molecular formula C51H50F5N9O12S2 and a molecular weight of 1140.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID87609509
Molecular FormulaC51H50F5N9O12S2
Molecular Weight1140.14 g/mol
Exact Mass1139.29
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CF.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF.O=C(O)c1cccnc1C(F)(F)F
InChIInChI=1S/C23H25FN4O5S.C21H21FN4O5S.C7H4F3NO2/c1-2-33-23(30)19-12-18(14-25)21(26-20(19)13-24)28-10-8-17(9-11-28)22(29)27-34(31,32)15-16-6-4-3-5-7-16;1-2-31-21(28)17-8-15(10-23)19(24-18(17)9-22)26-11-16(12-26)20(27)25-32(29,30)13-14-6-4-3-5-7-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,12,17H,2,8-11,13,15H2,1H3,(H,27,29);3-8,16H,2,9,11-13H2,1H3,(H,25,27);1-3H,(H,12,13)
InChIKeyMZUWLLNAQUWXIZ-UHFFFAOYSA-N
XLogP5.94
TPSA309.11 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.14
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 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 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-(fluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(fluoromethyl)pyridine-3-carboxylate;2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1CF.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CF.O=C(O)c1cccnc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MZUWLLNAQUWXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S.C21H21FN4O5S.C7H4F3NO2/c1-2-33-23(30)19-12-18(14-25)21(26-20(19)13-24)28-10-8-17(9-11-28)22(29)27-34(31,32)15-16-6-4-3-5-7-16;1-2-31-21(28)17-8-15(10-23)19(24-18(17)9-22)26-11-16(12-26)20(27)25-32(29,30)13-14-6-4-3-5-7-14;8-7(9,10)5-4(6(12)13)2-1-3-11-5/h3-7,12,17H,2,8-11,13,15H2,1H3,(H,27,29);3-8,16H,2,9,11-13H2,1H3,(H,25,27);1-3H,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 1140.14 g/mol, XLogP of 5.94, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87609509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).