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

C25H24F2N4O4S — CID 159416858

IUPACN-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
InChIInChI=1S/C25H24F2N4O4S/c1-15-13-29-17(14-28-15)12-18(32)11-16-9-10-31(25(16)33)22-8-7-20(23(26)24(22)27)19-5-3-4-6-21(19)30-36(2,34)35/h3-8,13-14,16,30H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyMWHIBGQHXHWYQM-INIZCTEOSA-N
MW514.55 g/mol
LogP3.66
Rot. Bonds8

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

N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 159416858) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
PubChem CID159416858
Molecular FormulaC25H24F2N4O4S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC NameN-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1cnc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cn1
InChIInChI=1S/C25H24F2N4O4S/c1-15-13-29-17(14-28-15)12-18(32)11-16-9-10-31(25(16)33)22-8-7-20(23(26)24(22)27)19-5-3-4-6-21(19)30-36(2,34)35/h3-8,13-14,16,30H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyMWHIBGQHXHWYQM-INIZCTEOSA-N
XLogP3.66
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[4-phenyl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
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2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-piperidin-1-yl-5-(trifluoromethyl)pyridin-2-yl]methyl]propanamide
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
CID 16223446
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CID 19689835
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6-Fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
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4-Fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
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5-Fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide (CID 159416858) is N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-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)cn1.
What is the InChIKey of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?
The InChIKey is MWHIBGQHXHWYQM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-15-13-29-17(14-28-15)12-18(32)11-16-9-10-31(25(16)33)22-8-7-20(23(26)24(22)27)19-5-3-4-6-21(19)30-36(2,34)35/h3-8,13-14,16,30H,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide?
N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 514.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159416858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).