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

C28H30F4N6O5S — CID 25204296

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)NC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C28H30F4N6O5S/c1-36(21-6-4-20(29)5-7-21)44(42,43)35-27(41)18-9-13-37(14-10-18)26-19(16-33)15-22(24(39)8-11-28(30,31)32)23(34-26)17-38-12-2-3-25(38)40/h4-7,15,18H,2-3,8-14,17H2,1H3,(H,35,41)
InChIKeyWWUCSQURHYQVRJ-UHFFFAOYSA-N
MW638.64 g/mol
LogP3.45
Rot. Bonds10

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

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204296) has the molecular formula C28H30F4N6O5S and a molecular weight of 638.64 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
PubChem CID25204296
Molecular FormulaC28H30F4N6O5S
Molecular Weight638.64 g/mol
Exact Mass638.19
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)NC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C28H30F4N6O5S/c1-36(21-6-4-20(29)5-7-21)44(42,43)35-27(41)18-9-13-37(14-10-18)26-19(16-33)15-22(24(39)8-11-28(30,31)32)23(34-26)17-38-12-2-3-25(38)40/h4-7,15,18H,2-3,8-14,17H2,1H3,(H,35,41)
InChIKeyWWUCSQURHYQVRJ-UHFFFAOYSA-N
XLogP3.45
TPSA143.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204296) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is CN(c1ccc(F)cc1)S(=O)(=O)NC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)CCC(F)(F)F)cc2C#N)CC1.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The InChIKey is WWUCSQURHYQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O5S/c1-36(21-6-4-20(29)5-7-21)44(42,43)35-27(41)18-9-13-37(14-10-18)26-19(16-33)15-22(24(39)8-11-28(30,31)32)23(34-26)17-38-12-2-3-25(38)40/h4-7,15,18H,2-3,8-14,17H2,1H3,(H,35,41).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 638.64 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 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-(4,4,4-trifluorobutanoyl)-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).