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

C23H25FN4O5S — CID 15982136

IUPACethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1C
InChIInChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-9-7-17(8-10-28)22(29)27-34(31,32)14-16-5-4-6-19(24)11-16/h4-6,11-12,17H,3,7-10,14H2,1-2H3,(H,27,29)
InChIKeyCBSUFKGUQSMUKL-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.44
Rot. Bonds7

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

ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 15982136) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID15982136
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Nameethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1C
InChIInChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-9-7-17(8-10-28)22(29)27-34(31,32)14-16-5-4-6-19(24)11-16/h4-6,11-12,17H,3,7-10,14H2,1-2H3,(H,27,29)
InChIKeyCBSUFKGUQSMUKL-UHFFFAOYSA-N
XLogP2.44
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.44
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-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate (CID 15982136) is ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(F)c3)CC2)nc1C.
What is the InChIKey of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is CBSUFKGUQSMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-9-7-17(8-10-28)22(29)27-34(31,32)14-16-5-4-6-19(24)11-16/h4-6,11-12,17H,3,7-10,14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 2.44, 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-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 15982136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).