1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea

C24H19ClF4N4O4S — CID 139454856

About 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454856) has the molecular formula C24H19ClF4N4O4S and a molecular weight of 570.95 g/mol. Its IUPAC name is 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
• PubChem CID: 139454856
• Molecular Formula: C24H19ClF4N4O4S
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.08
• IUPAC Name: 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
• SMILES: CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3c(F)cc(Cl)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C24H19ClF4N4O4S/c1-38(36,37)32-17-5-3-2-4-13(17)14-6-7-19(21(29)20(14)28)33-9-8-18(23(33)34)30-24(35)31-22-15(26)10-12(25)11-16(22)27/h2-7,10-11,18,32H,8-9H2,1H3,(H2,30,31,35)/t18-/m1/s1
• InChIKey: AYEASJJHECUHTM-GOSISDBHSA-N
• XLogP: 4.86
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454856) is 1-(4-chloro-2,6-difluorophenyl)-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-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-chloro-2,6-difluorophenyl)-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)Nc3c(F)cc(Cl)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?

The InChIKey is AYEASJJHECUHTM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H19ClF4N4O4S/c1-38(36,37)32-17-5-3-2-4-13(17)14-6-7-19(21(29)20(14)28)33-9-8-18(23(33)34)30-24(35)31-22-15(26)10-12(25)11-16(22)27/h2-7,10-11,18,32H,8-9H2,1H3,(H2,30,31,35)/t18-/m1/s1.

What are the key properties of 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea?

1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 570.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).