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

C28H33FN6O5S — CID 25204297

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H33FN6O5S/c1-2-3-5-25(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)33-41(39,40)32-22-9-7-21(29)8-10-22/h7-10,16,19,32H,2-6,11-15,18H2,1H3,(H,33,38)
InChIKeyCEUUHNKYOLEUSN-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.28
Rot. Bonds11

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

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide (PubChem CID 25204297) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
PubChem CID25204297
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H33FN6O5S/c1-2-3-5-25(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)33-41(39,40)32-22-9-7-21(29)8-10-22/h7-10,16,19,32H,2-6,11-15,18H2,1H3,(H,33,38)
InChIKeyCEUUHNKYOLEUSN-UHFFFAOYSA-N
XLogP3.28
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide (CID 25204297) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide is CCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide?
The InChIKey is CEUUHNKYOLEUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-2-3-5-25(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)33-41(39,40)32-22-9-7-21(29)8-10-22/h7-10,16,19,32H,2-6,11-15,18H2,1H3,(H,33,38).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).