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

C26H23F6N4O3P — CID 139454873

IUPAC1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCC1C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C26H23F6N4O3P/c1-13-11-19(35-25(38)34-18-8-6-14(12-17(18)27)26(30,31)32)24(37)36(13)20-9-7-15(21(28)22(20)29)16-5-4-10-33-23(16)40(2,3)39/h4-10,12-13,19H,11H2,1-3H3,(H2,34,35,38)/t13?,19-/m1/s1
InChIKeyNZRGVTHWFASRIM-GAGCMDECSA-N
MW584.46 g/mol
LogP5.75
Rot. Bonds5

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

1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139454873) has the molecular formula C26H23F6N4O3P and a molecular weight of 584.46 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-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]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID139454873
Molecular FormulaC26H23F6N4O3P
Molecular Weight584.46 g/mol
Exact Mass584.14
IUPAC Name1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCC1C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C26H23F6N4O3P/c1-13-11-19(35-25(38)34-18-8-6-14(12-17(18)27)26(30,31)32)24(37)36(13)20-9-7-15(21(28)22(20)29)16-5-4-10-33-23(16)40(2,3)39/h4-10,12-13,19H,11H2,1-3H3,(H2,34,35,38)/t13?,19-/m1/s1
InChIKeyNZRGVTHWFASRIM-GAGCMDECSA-N
XLogP5.75
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 55.75
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]-5-methyl-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]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139454873) is 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-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]-5-methyl-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]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CC1C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F.
What is the InChIKey of 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is NZRGVTHWFASRIM-GAGCMDECSA-N. The full InChI is InChI=1S/C26H23F6N4O3P/c1-13-11-19(35-25(38)34-18-8-6-14(12-17(18)27)26(30,31)32)24(37)36(13)20-9-7-15(21(28)22(20)29)16-5-4-10-33-23(16)40(2,3)39/h4-10,12-13,19H,11H2,1-3H3,(H2,34,35,38)/t13?,19-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 584.46 g/mol, XLogP of 5.75, 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]-5-methyl-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).