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

C29H33FN6O5S — CID 25204084

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

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (PubChem CID 25204084) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
• PubChem CID: 25204084
• Molecular Formula: C29H33FN6O5S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.22
• IUPAC Name: 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide
• SMILES: C=CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
• InChI: InChI=1S/C29H33FN6O5S/c1-3-4-6-26(37)24-17-21(18-31)28(32-25(24)19-36-14-5-7-27(36)38)35-15-12-20(13-16-35)29(39)33-42(40,41)34(2)23-10-8-22(30)9-11-23/h3,8-11,17,20H,1,4-7,12-16,19H2,2H3,(H,33,39)
• InChIKey: JUUMARNDAVMZJZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 143.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide (CID 25204084) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-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-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is C=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-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?

The InChIKey is JUUMARNDAVMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-3-4-6-26(37)24-17-21(18-31)28(32-25(24)19-36-14-5-7-27(36)38)35-15-12-20(13-16-35)29(39)33-42(40,41)34(2)23-10-8-22(30)9-11-23/h3,8-11,17,20H,1,4-7,12-16,19H2,2H3,(H,33,39).

What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide?

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 3.08, 11 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-pent-4-enoyl-2-pyridinyl]-N-[(4-fluorophenyl)-methylsulfamoyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).