(Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide

C27H21F3N4O5 — CID 88940953

About (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide

(Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide (PubChem CID 88940953) has the molecular formula C27H21F3N4O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide
• PubChem CID: 88940953
• Molecular Formula: C27H21F3N4O5
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.15
• IUPAC Name: (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide
• SMILES: O=N/C(=C\C(=O)c1cc(Cc2c(F)cccc2F)cn(Cc2ccccc2F)c1=O)C(=O)NN1CCCC1=O
• InChI: InChI=1S/C27H21F3N4O5/c28-20-6-2-1-5-17(20)15-33-14-16(11-18-21(29)7-3-8-22(18)30)12-19(27(33)38)24(35)13-23(32-39)26(37)31-34-10-4-9-25(34)36/h1-3,5-8,12-14H,4,9-11,15H2,(H,31,37)/b23-13-
• InChIKey: SSMBBEMJSVHVOU-QRVIBDJDSA-N
• XLogP: 3.39
• TPSA: 117.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide?

The IUPAC name of (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide (CID 88940953) is (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide.

What is the SMILES notation for (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide?

The canonical SMILES for (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide is O=N/C(=C\C(=O)c1cc(Cc2c(F)cccc2F)cn(Cc2ccccc2F)c1=O)C(=O)NN1CCCC1=O.

What is the InChIKey of (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide?

The InChIKey is SSMBBEMJSVHVOU-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H21F3N4O5/c28-20-6-2-1-5-17(20)15-33-14-16(11-18-21(29)7-3-8-22(18)30)12-19(27(33)38)24(35)13-23(32-39)26(37)31-34-10-4-9-25(34)36/h1-3,5-8,12-14H,4,9-11,15H2,(H,31,37)/b23-13-.

What are the key properties of (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide?

(Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide has a molecular weight of 538.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[5-[(2,6-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-nitroso-4-oxo-N-(2-oxopyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 88940953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).