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

C27H31FN6O5S — CID 25204159

IUPAC1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H31FN6O5S/c1-2-4-24(35)22-15-19(16-29)26(30-23(22)17-34-12-3-5-25(34)36)33-13-10-18(11-14-33)27(37)32-40(38,39)31-21-8-6-20(28)7-9-21/h6-9,15,18,31H,2-5,10-14,17H2,1H3,(H,32,37)
InChIKeyWODCLRDVLZXKOG-UHFFFAOYSA-N
MW570.65 g/mol
LogP2.89
Rot. Bonds10

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

1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide (PubChem CID 25204159) has the molecular formula C27H31FN6O5S and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
PubChem CID25204159
Molecular FormulaC27H31FN6O5S
Molecular Weight570.65 g/mol
Exact Mass570.21
IUPAC Name1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H31FN6O5S/c1-2-4-24(35)22-15-19(16-29)26(30-23(22)17-34-12-3-5-25(34)36)33-13-10-18(11-14-33)27(37)32-40(38,39)31-21-8-6-20(28)7-9-21/h6-9,15,18,31H,2-5,10-14,17H2,1H3,(H,32,37)
InChIKeyWODCLRDVLZXKOG-UHFFFAOYSA-N
XLogP2.89
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)sulfamoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide (CID 25204159) is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]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)sulfamoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Nc3ccc(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)sulfamoyl]piperidine-4-carboxamide?
The InChIKey is WODCLRDVLZXKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5S/c1-2-4-24(35)22-15-19(16-29)26(30-23(22)17-34-12-3-5-25(34)36)33-13-10-18(11-14-33)27(37)32-40(38,39)31-21-8-6-20(28)7-9-21/h6-9,15,18,31H,2-5,10-14,17H2,1H3,(H,32,37).
What are the key properties of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide?
1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-fluorophenyl)sulfamoyl]piperidine-4-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 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)sulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).