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

C23H24F2N4O5S — CID 15982926

IUPACethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)c(F)c3)CC2)nc1C
InChIInChI=1S/C23H24F2N4O5S/c1-3-34-23(31)18-11-17(12-26)21(27-14(18)2)29-8-6-16(7-9-29)22(30)28-35(32,33)13-15-4-5-19(24)20(25)10-15/h4-5,10-11,16H,3,6-9,13H2,1-2H3,(H,28,30)
InChIKeyXNKVSBVPFBVLLF-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.58
Rot. Bonds7

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

ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 15982926) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID15982926
Molecular FormulaC23H24F2N4O5S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Nameethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)c(F)c3)CC2)nc1C
InChIInChI=1S/C23H24F2N4O5S/c1-3-34-23(31)18-11-17(12-26)21(27-14(18)2)29-8-6-16(7-9-29)22(30)28-35(32,33)13-15-4-5-19(24)20(25)10-15/h4-5,10-11,16H,3,6-9,13H2,1-2H3,(H,28,30)
InChIKeyXNKVSBVPFBVLLF-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-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (CID 15982926) is ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)c(F)c3)CC2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is XNKVSBVPFBVLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-3-34-23(31)18-11-17(12-26)21(27-14(18)2)29-8-6-16(7-9-29)22(30)28-35(32,33)13-15-4-5-19(24)20(25)10-15/h4-5,10-11,16H,3,6-9,13H2,1-2H3,(H,28,30).
What are the key properties of ethyl 5-cyano-6-[4-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3,4-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-[(3,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).