1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

C24H21ClF3N4O3P — CID 139454895

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H21ClF3N4O3P/c1-36(2,35)19-6-4-3-5-14(19)15-7-8-18(21(28)20(15)27)32-10-9-17(23(32)33)30-24(34)31-22-16(26)11-13(25)12-29-22/h3-8,11-12,17H,9-10H2,1-2H3,(H2,29,30,31,34)/t17-/m1/s1
InChIKeyNIONDOOEHACXBP-QGZVFWFLSA-N
MW536.88 g/mol
LogP4.99
Rot. Bonds5

About 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454895) has the molecular formula C24H21ClF3N4O3P and a molecular weight of 536.88 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454895
Molecular FormulaC24H21ClF3N4O3P
Molecular Weight536.88 g/mol
Exact Mass536.10
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C24H21ClF3N4O3P/c1-36(2,35)19-6-4-3-5-14(19)15-7-8-18(21(28)20(15)27)32-10-9-17(23(32)33)30-24(34)31-22-16(26)11-13(25)12-29-22/h3-8,11-12,17H,9-10H2,1-2H3,(H2,29,30,31,34)/t17-/m1/s1
InChIKeyNIONDOOEHACXBP-QGZVFWFLSA-N
XLogP4.99
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.88
LogP ≤ 54.99
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-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454895) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ncc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is NIONDOOEHACXBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21ClF3N4O3P/c1-36(2,35)19-6-4-3-5-14(19)15-7-8-18(21(28)20(15)27)32-10-9-17(23(32)33)30-24(34)31-22-16(26)11-13(25)12-29-22/h3-8,11-12,17H,9-10H2,1-2H3,(H2,29,30,31,34)/t17-/m1/s1.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 536.88 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).