1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea

C24H20ClF3N4O3S — CID 139454950

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF3N4O3S/c1-36(29,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)32-11-10-18(23(32)33)31-24(34)30-17-8-6-13(25)12-16(17)26/h2-9,12,18,29H,10-11H2,1H3,(H2,30,31,34)/t18-,36?/m1/s1
InChIKeyNPUMXUOJSKGMFM-CUQPBNISSA-N
MW536.96 g/mol
LogP5.39
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454950) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454950
Molecular FormulaC24H20ClF3N4O3S
Molecular Weight536.96 g/mol
Exact Mass536.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILES[H]N=S(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF3N4O3S/c1-36(29,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)32-11-10-18(23(32)33)31-24(34)30-17-8-6-13(25)12-16(17)26/h2-9,12,18,29H,10-11H2,1H3,(H2,30,31,34)/t18-,36?/m1/s1
InChIKeyNPUMXUOJSKGMFM-CUQPBNISSA-N
XLogP5.39
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea with MolForge

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Related Compounds

US10676431, Example 25
CID 139450967
(2r,4r)-N~1~-(4-Chlorophenyl)-N~2~-[3-Fluoro-2'-(Methylsulfonyl)biphenyl-4-Yl]-4-Methoxypyrrolidine-1,2-Dicarboxamide
CID 16741235
4-Substituted Pyrrolidine Ring, 13
CID 16748993
4-Substituted Pyrrolidine Ring, 1
CID 16749087
4-Substituted Pyrrolidine Ring, 20
CID 16749189
4-Substituted Pyrrolidine Ring, 21
CID 16749190
P1 Phenyl Ring, 25
CID 21025984
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(3-fluoro-2''-(methylsulfonyl)biphenyl-4-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 44629584
US10717708, Example 183
CID 129226715
US10676431, Example 5
CID 139454874
US10676431, Example 70
CID 139454921
4-Substituted Pyrrolidine Ring, 17
CID 54592298

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454950) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea is [H]N=S(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is NPUMXUOJSKGMFM-CUQPBNISSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c1-36(29,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)32-11-10-18(23(32)33)31-24(34)30-17-8-6-13(25)12-16(17)26/h2-9,12,18,29H,10-11H2,1H3,(H2,30,31,34)/t18-,36?/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 536.96 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).