N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide

C25H25F3N4O6S — CID 87613537

About N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 87613537) has the molecular formula C25H25F3N4O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 87613537
• Molecular Formula: C25H25F3N4O6S
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.14
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide
• SMILES: CCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C25H25F3N4O6S/c1-2-5-17(30-22(34)15-7-9-16(10-8-15)25(26,27)28)23(35)31-13-11-19-21(31)20(33)14-32(19)39(37,38)24(36)18-6-3-4-12-29-18/h3-4,6-10,12,17,19,21H,2,5,11,13-14H2,1H3,(H,30,34)
• InChIKey: ZUAGUNZXRYUFGM-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide (CID 87613537) is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide is CCCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

What is the InChIKey of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is ZUAGUNZXRYUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O6S/c1-2-5-17(30-22(34)15-7-9-16(10-8-15)25(26,27)28)23(35)31-13-11-19-21(31)20(33)14-32(19)39(37,38)24(36)18-6-3-4-12-29-18/h3-4,6-10,12,17,19,21H,2,5,11,13-14H2,1H3,(H,30,34).

What are the key properties of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide?

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 566.56 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87613537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).