ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate

C46H50ClFN8O12S2 — CID 162148371

IUPACethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1OC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1OC
InChIInChI=1S/C23H25ClN4O6S.C23H25FN4O6S/c1-3-34-23(30)18-12-17(13-25)20(26-22(18)33-2)28-10-8-15(9-11-28)21(29)27-35(31,32)14-16-6-4-5-7-19(16)24;1-3-34-23(30)19-12-17(13-25)20(26-22(19)33-2)28-9-7-16(8-10-28)21(29)27-35(31,32)14-15-5-4-6-18(24)11-15/h4-7,12,15H,3,8-11,14H2,1-2H3,(H,27,29);4-6,11-12,16H,3,7-10,14H2,1-2H3,(H,27,29)
InChIKeyZKWCZCCREAGTHZ-UHFFFAOYSA-N
MW1025.53 g/mol
LogP4.79
Rot. Bonds16

About ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate

ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 162148371) has the molecular formula C46H50ClFN8O12S2 and a molecular weight of 1025.53 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
PubChem CID162148371
Molecular FormulaC46H50ClFN8O12S2
Molecular Weight1025.53 g/mol
Exact Mass1024.27
IUPAC Nameethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1OC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1OC
InChIInChI=1S/C23H25ClN4O6S.C23H25FN4O6S/c1-3-34-23(30)18-12-17(13-25)20(26-22(18)33-2)28-10-8-15(9-11-28)21(29)27-35(31,32)14-16-6-4-5-7-19(16)24;1-3-34-23(30)19-12-17(13-25)20(26-22(19)33-2)28-9-7-16(8-10-28)21(29)27-35(31,32)14-15-5-4-6-18(24)11-15/h4-7,12,15H,3,8-11,14H2,1-2H3,(H,27,29);4-6,11-12,16H,3,7-10,14H2,1-2H3,(H,27,29)
InChIKeyZKWCZCCREAGTHZ-UHFFFAOYSA-N
XLogP4.79
TPSA277.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate (CID 162148371) is ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1OC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1OC.
What is the InChIKey of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is ZKWCZCCREAGTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O6S.C23H25FN4O6S/c1-3-34-23(30)18-12-17(13-25)20(26-22(18)33-2)28-10-8-15(9-11-28)21(29)27-35(31,32)14-16-6-4-5-7-19(16)24;1-3-34-23(30)19-12-17(13-25)20(26-22(19)33-2)28-9-7-16(8-10-28)21(29)27-35(31,32)14-15-5-4-6-18(24)11-15/h4-7,12,15H,3,8-11,14H2,1-2H3,(H,27,29);4-6,11-12,16H,3,7-10,14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate?
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 1025.53 g/mol, XLogP of 4.79, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 162148371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).