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

C25H21F6N4O3P — CID 139450973

IUPAC1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCP(C)(=O)c1ncccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H21F6N4O3P/c1-39(2,38)22-15(4-3-10-32-22)14-6-8-19(21(28)20(14)27)35-11-9-18(23(35)36)34-24(37)33-17-7-5-13(12-16(17)26)25(29,30)31/h3-8,10,12,18H,9,11H2,1-2H3,(H2,33,34,37)/t18-/m1/s1
InChIKeyDJBASKRLHWGUOL-GOSISDBHSA-N
MW570.43 g/mol
LogP5.36
Rot. Bonds5

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

1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139450973) has the molecular formula C25H21F6N4O3P and a molecular weight of 570.43 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID139450973
Molecular FormulaC25H21F6N4O3P
Molecular Weight570.43 g/mol
Exact Mass570.13
IUPAC Name1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCP(C)(=O)c1ncccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H21F6N4O3P/c1-39(2,38)22-15(4-3-10-32-22)14-6-8-19(21(28)20(14)27)35-11-9-18(23(35)36)34-24(37)33-17-7-5-13(12-16(17)26)25(29,30)31/h3-8,10,12,18H,9,11H2,1-2H3,(H2,33,34,37)/t18-/m1/s1
InChIKeyDJBASKRLHWGUOL-GOSISDBHSA-N
XLogP5.36
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139450973) is 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CP(C)(=O)c1ncccc1-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-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is DJBASKRLHWGUOL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21F6N4O3P/c1-39(2,38)22-15(4-3-10-32-22)14-6-8-19(21(28)20(14)27)35-11-9-18(23(35)36)34-24(37)33-17-7-5-13(12-16(17)26)25(29,30)31/h3-8,10,12,18H,9,11H2,1-2H3,(H2,33,34,37)/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 570.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139450973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).