ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate

C24H27FN4O5S — CID 68846450

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCF
InChIInChI=1S/C24H27FN4O5S/c1-2-34-24(31)20-14-19(15-26)22(27-21(20)8-11-25)29-12-9-18(10-13-29)23(30)28-35(32,33)16-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,16H2,1H3,(H,28,30)
InChIKeyWWBPFVLQCCZYJQ-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.50
Rot. Bonds9

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate (PubChem CID 68846450) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
PubChem CID68846450
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCF
InChIInChI=1S/C24H27FN4O5S/c1-2-34-24(31)20-14-19(15-26)22(27-21(20)8-11-25)29-12-9-18(10-13-29)23(30)28-35(32,33)16-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,16H2,1H3,(H,28,30)
InChIKeyWWBPFVLQCCZYJQ-UHFFFAOYSA-N
XLogP2.50
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001817
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]pyridine-3-carboxylate
CID 69169274
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(3,4-dimethoxyphenyl)methoxymethyl]pyridine-3-carboxylate
CID 68597206
ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid
CID 68874236
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethoxy)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate
CID 161183126
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
CID 69169498
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
CID 68847372
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157
ethyl 5-cyano-2-[(2-oxopyrrolidin-1-yl)methyl]-6-[4-[(4-trimethylsilylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69168281
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate (CID 68846450) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CCF.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate?
The InChIKey is WWBPFVLQCCZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-2-34-24(31)20-14-19(15-26)22(27-21(20)8-11-25)29-12-9-18(10-13-29)23(30)28-35(32,33)16-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,16H2,1H3,(H,28,30).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 68846450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).