1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

C28H33FN6O5S — CID 25204086

IUPAC1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H33FN6O5S/c1-3-5-25(36)23-16-20(17-30)27(31-24(23)18-35-13-4-6-26(35)37)34-14-11-19(12-15-34)28(38)32-41(39,40)33(2)22-9-7-21(29)8-10-22/h7-10,16,19H,3-6,11-15,18H2,1-2H3,(H,32,38)
InChIKeyOMJVYAHAILGWEN-UHFFFAOYSA-N
MW584.67 g/mol
LogP2.91
Rot. Bonds10

About 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide

1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204086) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
PubChem CID25204086
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H33FN6O5S/c1-3-5-25(36)23-16-20(17-30)27(31-24(23)18-35-13-4-6-26(35)37)34-14-11-19(12-15-34)28(38)32-41(39,40)33(2)22-9-7-21(29)8-10-22/h7-10,16,19H,3-6,11-15,18H2,1-2H3,(H,32,38)
InChIKeyOMJVYAHAILGWEN-UHFFFAOYSA-N
XLogP2.91
TPSA143.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-(4-Acryloyl-piperazin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038376
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 44555026
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(2,4-difluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 44610519
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluoro-4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 44610522
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 68550683
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide
CID 68554177
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
CID 68556549
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 68556579
N-benzylsulfonyl-1-(5-butanoyl-3-cyano-6-propyl-2-pyridinyl)piperidine-4-carboxamide
CID 90644279
N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(difluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 90644280
N-benzylsulfonyl-1-[5-butanoyl-3-cyano-6-(fluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 90644281
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide
CID 90644282

Frequently Asked Questions

What is the IUPAC name of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204086) is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The InChIKey is OMJVYAHAILGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-3-5-25(36)23-16-20(17-30)27(31-24(23)18-35-13-4-6-26(35)37)34-14-11-19(12-15-34)28(38)32-41(39,40)33(2)22-9-7-21(29)8-10-22/h7-10,16,19H,3-6,11-15,18H2,1-2H3,(H,32,38).
What are the key properties of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).