1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea

C25H21Cl2F3N3O3P — CID 139454849

IUPAC1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
SMILESCP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1Cl
InChIInChI=1S/C25H21Cl2F3N3O3P/c1-37(2,36)23-15(4-3-5-16(23)28)14-7-9-20(22(30)21(14)27)33-11-10-19(24(33)34)32-25(35)31-18-8-6-13(26)12-17(18)29/h3-9,12,19H,10-11H2,1-2H3,(H2,31,32,35)/t19-/m1/s1
InChIKeyMRUXCMBXZIXFRS-LJQANCHMSA-N
MW570.34 g/mol
LogP6.25
Rot. Bonds5

About 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea

1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea (PubChem CID 139454849) has the molecular formula C25H21Cl2F3N3O3P and a molecular weight of 570.34 g/mol. Its IUPAC name is 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
PubChem CID139454849
Molecular FormulaC25H21Cl2F3N3O3P
Molecular Weight570.34 g/mol
Exact Mass569.06
IUPAC Name1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
SMILESCP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1Cl
InChIInChI=1S/C25H21Cl2F3N3O3P/c1-37(2,36)23-15(4-3-5-16(23)28)14-7-9-20(22(30)21(14)27)33-11-10-19(24(33)34)32-25(35)31-18-8-6-13(26)12-17(18)29/h3-9,12,19H,10-11H2,1-2H3,(H2,31,32,35)/t19-/m1/s1
InChIKeyMRUXCMBXZIXFRS-LJQANCHMSA-N
XLogP6.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.34
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea (CID 139454849) is 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea is CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1Cl.
What is the InChIKey of 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The InChIKey is MRUXCMBXZIXFRS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21Cl2F3N3O3P/c1-37(2,36)23-15(4-3-5-16(23)28)14-7-9-20(22(30)21(14)27)33-11-10-19(24(33)34)32-25(35)31-18-8-6-13(26)12-17(18)29/h3-9,12,19H,10-11H2,1-2H3,(H2,31,32,35)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea has a molecular weight of 570.34 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-chloro-4-(2-dimethylphosphoryl-3-fluorophenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 139454849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).