1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C24H20F6N5O3P — CID 139455094

About 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139455094) has the molecular formula C24H20F6N5O3P and a molecular weight of 571.42 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139455094
• Molecular Formula: C24H20F6N5O3P
• Molecular Weight: 571.42 g/mol
• Exact Mass: 571.12
• IUPAC Name: 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: CP(C)(=O)c1ncncc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C24H20F6N5O3P/c1-39(2,38)21-14(10-31-11-32-21)13-4-6-18(20(27)19(13)26)35-8-7-17(22(35)36)34-23(37)33-16-5-3-12(9-15(16)25)24(28,29)30/h3-6,9-11,17H,7-8H2,1-2H3,(H2,33,34,37)/t17-/m1/s1
• InChIKey: OOAFCTWDVQPBNN-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.42
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139455094) is 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CP(C)(=O)c1ncncc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is OOAFCTWDVQPBNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H20F6N5O3P/c1-39(2,38)21-14(10-31-11-32-21)13-4-6-18(20(27)19(13)26)35-8-7-17(22(35)36)34-23(37)33-16-5-3-12(9-15(16)25)24(28,29)30/h3-6,9-11,17H,7-8H2,1-2H3,(H2,33,34,37)/t17-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 571.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139455094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).