(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide

C28H25F3N2O5 — CID 71713933

About (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide

(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide (PubChem CID 71713933) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide.

Molecular Properties

• Compound Name: (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide
• PubChem CID: 71713933
• Molecular Formula: C28H25F3N2O5
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.17
• IUPAC Name: (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide
• SMILES: O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@H]1O
• InChI: InChI=1S/C28H25F3N2O5/c29-19-9-8-17(22(31)12-19)10-16-11-20(28(38)33(14-16)15-18-4-1-2-5-21(18)30)25(35)13-26(36)27(37)32-23-6-3-7-24(23)34/h1-2,4-5,8-9,11-14,23-24,34-35H,3,6-7,10,15H2,(H,32,37)/b25-13-/t23-,24-/m1/s1
• InChIKey: XHMXPFAWUFEBCJ-BYIQLTPMSA-N
• XLogP: 3.40
• TPSA: 108.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide?

The IUPAC name of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide (CID 71713933) is (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide.

What is the SMILES notation for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide?

The canonical SMILES for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide is O=C(/C=C(\O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccccc2F)c1=O)C(=O)N[C@@H]1CCC[C@H]1O.

What is the InChIKey of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide?

The InChIKey is XHMXPFAWUFEBCJ-BYIQLTPMSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c29-19-9-8-17(22(31)12-19)10-16-11-20(28(38)33(14-16)15-18-4-1-2-5-21(18)30)25(35)13-26(36)27(37)32-23-6-3-7-24(23)34/h1-2,4-5,8-9,11-14,23-24,34-35H,3,6-7,10,15H2,(H,32,37)/b25-13-/t23-,24-/m1/s1.

What are the key properties of (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide?

(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide has a molecular weight of 526.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide is sourced from PubChem (CID 71713933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).