N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide

C₂₆H₂₄F₄N₄O₄S — CID 159416860

About N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide

N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide (PubChem CID 159416860) has the molecular formula C₂₆H₂₄F₄N₄O₄S and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
• PubChem CID: 159416860
• Molecular Formula: C₂₆H₂₄F₄N₄O₄S
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.15
• IUPAC Name: N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
• SMILES: CC(F)(F)c1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
• InChI: InChI=1S/C26H24F4N4O4S/c1-26(29,30)22-14-31-16(13-32-22)12-17(35)11-15-9-10-34(25(15)36)21-8-7-19(23(27)24(21)28)18-5-3-4-6-20(18)33-39(2,37)38/h3-8,13-15,33H,9-12H2,1-2H3/t15-/m0/s1
• InChIKey: SUYAIHBMWOETJP-HNNXBMFYSA-N
• XLogP: 4.46
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide (CID 159416860) is N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide is CC(F)(F)c1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1.

What is the InChIKey of N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?

The InChIKey is SUYAIHBMWOETJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F4N4O4S/c1-26(29,30)22-14-31-16(13-32-22)12-17(35)11-15-9-10-34(25(15)36)21-8-7-19(23(27)24(21)28)18-5-3-4-6-20(18)33-39(2,37)38/h3-8,13-15,33H,9-12H2,1-2H3/t15-/m0/s1.

What are the key properties of N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?

N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide has a molecular weight of 564.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159416860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159416860 — identifiers, structure, computed properties (public domain)

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