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

C24H26F2N4O6S — CID 86618307

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(F)F
InChIInChI=1S/C24H26F2N4O6S/c1-2-35-24(32)19-12-18(13-27)21(28-23(19)36-14-20(25)26)30-10-8-17(9-11-30)22(31)29-37(33,34)15-16-6-4-3-5-7-16/h3-7,12,17,20H,2,8-11,14-15H2,1H3,(H,29,31)
InChIKeyRGUCSQHOQHAHMO-UHFFFAOYSA-N
MW536.56 g/mol
LogP2.64
Rot. Bonds10

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

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate (PubChem CID 86618307) has the molecular formula C24H26F2N4O6S and a molecular weight of 536.56 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
PubChem CID86618307
Molecular FormulaC24H26F2N4O6S
Molecular Weight536.56 g/mol
Exact Mass536.15
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(F)F
InChIInChI=1S/C24H26F2N4O6S/c1-2-35-24(32)19-12-18(13-27)21(28-23(19)36-14-20(25)26)30-10-8-17(9-11-30)22(31)29-37(33,34)15-16-6-4-3-5-7-16/h3-7,12,17,20H,2,8-11,14-15H2,1H3,(H,29,31)
InChIKeyRGUCSQHOQHAHMO-UHFFFAOYSA-N
XLogP2.64
TPSA138.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate (CID 86618307) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(F)F.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
The InChIKey is RGUCSQHOQHAHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O6S/c1-2-35-24(32)19-12-18(13-27)21(28-23(19)36-14-20(25)26)30-10-8-17(9-11-30)22(31)29-37(33,34)15-16-6-4-3-5-7-16/h3-7,12,17,20H,2,8-11,14-15H2,1H3,(H,29,31).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 86618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).