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

C24H20ClF3N4O4S — CID 139454874

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF3N4O4S/c1-37(35,36)31-17-5-3-2-4-14(17)15-7-9-20(22(28)21(15)27)32-11-10-19(23(32)33)30-24(34)29-18-8-6-13(25)12-16(18)26/h2-9,12,19,31H,10-11H2,1H3,(H2,29,30,34)/t19-/m1/s1
InChIKeyJKIIGSYRQKRWIC-LJQANCHMSA-N
MW552.96 g/mol
LogP4.72
Rot. Bonds6

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454874) has the molecular formula C24H20ClF3N4O4S and a molecular weight of 552.96 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454874
Molecular FormulaC24H20ClF3N4O4S
Molecular Weight552.96 g/mol
Exact Mass552.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF3N4O4S/c1-37(35,36)31-17-5-3-2-4-14(17)15-7-9-20(22(28)21(15)27)32-11-10-19(23(32)33)30-24(34)29-18-8-6-13(25)12-16(18)26/h2-9,12,19,31H,10-11H2,1H3,(H2,29,30,34)/t19-/m1/s1
InChIKeyJKIIGSYRQKRWIC-LJQANCHMSA-N
XLogP4.72
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.96
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10676431, Example 25
CID 139450967
4-Substituted Pyrrolidine Ring, 1
CID 16749087
4-Substituted Pyrrolidine Ring, 20
CID 16749189
4-Substituted Pyrrolidine Ring, 21
CID 16749190
US10717708, Example 66
CID 129226939
FPR2 agonist 4
CID 129226961
US10717708, Example 86
CID 129227179
US10676431, Example 132
CID 139454913
US10676431, Example 70
CID 139454921
US10676431, Example 101
CID 139454937
US11186544, Example 212
CID 142493723
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-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454874) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)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-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)Nc1ccccc1-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-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is JKIIGSYRQKRWIC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4S/c1-37(35,36)31-17-5-3-2-4-14(17)15-7-9-20(22(28)21(15)27)32-11-10-19(23(32)33)30-24(34)29-18-8-6-13(25)12-16(18)26/h2-9,12,19,31H,10-11H2,1H3,(H2,29,30,34)/t19-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 552.96 g/mol, XLogP of 4.72, 6 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-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).