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

C24H19ClF3N3O4S — CID 139454916

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H19ClF3N3O4S/c1-36(34,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)31-11-10-18(23(31)32)30-24(33)29-17-8-6-13(25)12-16(17)26/h2-9,12,18H,10-11H2,1H3,(H2,29,30,33)/t18-/m1/s1
InChIKeyYLKLQQZRLJLJCA-GOSISDBHSA-N
MW537.95 g/mol
LogP4.75
Rot. Bonds5

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454916) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454916
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H19ClF3N3O4S/c1-36(34,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)31-11-10-18(23(31)32)30-24(33)29-17-8-6-13(25)12-16(17)26/h2-9,12,18H,10-11H2,1H3,(H2,29,30,33)/t18-/m1/s1
InChIKeyYLKLQQZRLJLJCA-GOSISDBHSA-N
XLogP4.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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, 24
CID 21025982
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454916) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=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-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is YLKLQQZRLJLJCA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c1-36(34,35)20-5-3-2-4-14(20)15-7-9-19(22(28)21(15)27)31-11-10-18(23(31)32)30-24(33)29-17-8-6-13(25)12-16(17)26/h2-9,12,18H,10-11H2,1H3,(H2,29,30,33)/t18-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 537.95 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 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-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).