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

C28H31FN6O5S — CID 25204012

IUPAC1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-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)C3CC3)cc2C#N)CC1
InChIInChI=1S/C28H31FN6O5S/c1-33(22-8-6-21(29)7-9-22)41(39,40)32-28(38)19-10-13-34(14-11-19)27-20(16-30)15-23(26(37)18-4-5-18)24(31-27)17-35-12-2-3-25(35)36/h6-9,15,18-19H,2-5,10-14,17H2,1H3,(H,32,38)
InChIKeyWDTNRHFKWTYFSU-UHFFFAOYSA-N
MW582.66 g/mol
LogP2.52
Rot. Bonds9

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

1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204012) has the molecular formula C28H31FN6O5S and a molecular weight of 582.66 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
PubChem CID25204012
Molecular FormulaC28H31FN6O5S
Molecular Weight582.66 g/mol
Exact Mass582.21
IUPAC Name1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-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)C3CC3)cc2C#N)CC1
InChIInChI=1S/C28H31FN6O5S/c1-33(22-8-6-21(29)7-9-22)41(39,40)32-28(38)19-10-13-34(14-11-19)27-20(16-30)15-23(26(37)18-4-5-18)24(31-27)17-35-12-2-3-25(35)36/h6-9,15,18-19H,2-5,10-14,17H2,1H3,(H,32,38)
InChIKeyWDTNRHFKWTYFSU-UHFFFAOYSA-N
XLogP2.52
TPSA143.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204012) is 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-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)C3CC3)cc2C#N)CC1.
What is the InChIKey of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
The InChIKey is WDTNRHFKWTYFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O5S/c1-33(22-8-6-21(29)7-9-22)41(39,40)32-28(38)19-10-13-34(14-11-19)27-20(16-30)15-23(26(37)18-4-5-18)24(31-27)17-35-12-2-3-25(35)36/h6-9,15,18-19H,2-5,10-14,17H2,1H3,(H,32,38).
What are the key properties of 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?
1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(cyclopropanecarbonyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).