N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide

C₂₆H₂₄F₃N₃O₄S — CID 159416859

About N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide

N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 159416859) has the molecular formula C₂₆H₂₄F₃N₃O₄S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
• PubChem CID: 159416859
• Molecular Formula: C₂₆H₂₄F₃N₃O₄S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
• SMILES: Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1
• InChI: InChI=1S/C26H24F3N3O4S/c1-15-11-20(27)22(30-14-15)13-17(33)12-16-9-10-32(26(16)34)23-8-7-19(24(28)25(23)29)18-5-3-4-6-21(18)31-37(2,35)36/h3-8,11,14,16,31H,9-10,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: VUQPOOVWXHPBQY-INIZCTEOSA-N
• XLogP: 4.40
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (CID 159416859) is N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide is Cc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)c(F)c1.

What is the InChIKey of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

The InChIKey is VUQPOOVWXHPBQY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-15-11-20(27)22(30-14-15)13-17(33)12-16-9-10-32(26(16)34)23-8-7-19(24(28)25(23)29)18-5-3-4-6-21(18)31-37(2,35)36/h3-8,11,14,16,31H,9-10,12-13H2,1-2H3/t16-/m0/s1.

What are the key properties of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?

N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 531.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159416859 — identifiers, structure, computed properties (public domain)

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