ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate

C23H24F2N4O5S — CID 24968874

IUPACethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIInChI=1S/C23H24F2N4O5S/c1-3-34-23(31)19-10-17(12-26)21(27-14(19)2)29-8-6-15(7-9-29)22(30)28-35(32,33)13-16-4-5-18(24)11-20(16)25/h4-5,10-11,15H,3,6-9,13H2,1-2H3,(H,28,30)
InChIKeyAHQASDPCJPXGHL-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.58
Rot. Bonds7

About ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate

ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 24968874) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID24968874
Molecular FormulaC23H24F2N4O5S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Nameethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
InChIInChI=1S/C23H24F2N4O5S/c1-3-34-23(31)19-10-17(12-26)21(27-14(19)2)29-8-6-15(7-9-29)22(30)28-35(32,33)13-16-4-5-18(24)11-20(16)25/h4-5,10-11,15H,3,6-9,13H2,1-2H3,(H,28,30)
InChIKeyAHQASDPCJPXGHL-UHFFFAOYSA-N
XLogP2.58
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (CID 24968874) is ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is AHQASDPCJPXGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-3-34-23(31)19-10-17(12-26)21(27-14(19)2)29-8-6-15(7-9-29)22(30)28-35(32,33)13-16-4-5-18(24)11-20(16)25/h4-5,10-11,15H,3,6-9,13H2,1-2H3,(H,28,30).
What are the key properties of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 24968874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).