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

IUPACN-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
SMILESCC(F)(F)c1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
InChIInChI=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
InChIKeySUYAIHBMWOETJP-HNNXBMFYSA-N
MW564.56 g/mol
LogP4.46
Rot. Bonds9

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 NameN-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
PubChem CID159416860
Molecular FormulaC26H24F4N4O4S
Molecular Weight564.56 g/mol
Exact Mass564.15
IUPAC NameN-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
SMILESCC(F)(F)c1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
InChIInChI=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
InChIKeySUYAIHBMWOETJP-HNNXBMFYSA-N
XLogP4.46
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 25063748
US10676431, Example 20
CID 139455025
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)pyridin-2-yl]methyl]propanamide
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2-[4-[(2,3-Difluorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
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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).