1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea

C26H26ClF3N3O4P — CID 167019833

About 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea (PubChem CID 167019833) has the molecular formula C26H26ClF3N3O4P and a molecular weight of 567.93 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
• PubChem CID: 167019833
• Molecular Formula: C26H26ClF3N3O4P
• Molecular Weight: 567.93 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
• SMILES: CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)[C@H]2O)c(F)c1F
• InChI: InChI=1S/C26H26ClF3N3O4P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(30)22(17)29)33-12-14(13-34)24(25(33)35)32-26(36)31-19-9-7-15(27)11-18(19)28/h3-11,14,24-25,34-35H,12-13H2,1-2H3,(H2,31,32,36)/t14?,24-,25-/m1/s1
• InChIKey: UXHGOWRGAIKWJJ-FVSUZVPRSA-N
• XLogP: 4.61
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.93
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea (CID 167019833) is 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)[C@H]2O)c(F)c1F.

What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea?

The InChIKey is UXHGOWRGAIKWJJ-FVSUZVPRSA-N. The full InChI is InChI=1S/C26H26ClF3N3O4P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(30)22(17)29)33-12-14(13-34)24(25(33)35)32-26(36)31-19-9-7-15(27)11-18(19)28/h3-11,14,24-25,34-35H,12-13H2,1-2H3,(H2,31,32,36)/t14?,24-,25-/m1/s1.

What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea?

1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea has a molecular weight of 567.93 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 167019833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).