1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea

C25H23ClF3N4O3P — CID 139454879

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1C[C@@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C25H23ClF3N4O3P/c1-13-11-19(32-25(35)31-18-8-6-14(26)12-17(18)27)24(34)33(13)20-9-7-15(21(28)22(20)29)16-5-4-10-30-23(16)37(2,3)36/h4-10,12-13,19H,11H2,1-3H3,(H2,31,32,35)/t13?,19-/m1/s1
InChIKeyAYDOUEBSXOSSGX-GAGCMDECSA-N
MW550.91 g/mol
LogP5.38
Rot. Bonds5

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454879) has the molecular formula C25H23ClF3N4O3P and a molecular weight of 550.91 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea
PubChem CID139454879
Molecular FormulaC25H23ClF3N4O3P
Molecular Weight550.91 g/mol
Exact Mass550.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1C[C@@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C25H23ClF3N4O3P/c1-13-11-19(32-25(35)31-18-8-6-14(26)12-17(18)27)24(34)33(13)20-9-7-15(21(28)22(20)29)16-5-4-10-30-23(16)37(2,3)36/h4-10,12-13,19H,11H2,1-3H3,(H2,31,32,35)/t13?,19-/m1/s1
InChIKeyAYDOUEBSXOSSGX-GAGCMDECSA-N
XLogP5.38
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 55.38
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-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea (CID 139454879) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea is CC1C[C@@H](NC(=O)Nc2ccc(Cl)cc2F)C(=O)N1c1ccc(-c2cccnc2P(C)(C)=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is AYDOUEBSXOSSGX-GAGCMDECSA-N. The full InChI is InChI=1S/C25H23ClF3N4O3P/c1-13-11-19(32-25(35)31-18-8-6-14(26)12-17(18)27)24(34)33(13)20-9-7-15(21(28)22(20)29)16-5-4-10-30-23(16)37(2,3)36/h4-10,12-13,19H,11H2,1-3H3,(H2,31,32,35)/t13?,19-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 550.91 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphoryl-3-pyridinyl)-2,3-difluorophenyl]-5-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).