N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide

C17H17F2N4O3P — CID 167020175

IUPACN-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide
SMILESCP(C)(=O)c1ncncc1-c1ccc(N2CCC(NC=O)C2=O)c(F)c1F
InChIInChI=1S/C17H17F2N4O3P/c1-27(2,26)16-11(7-20-8-21-16)10-3-4-13(15(19)14(10)18)23-6-5-12(17(23)25)22-9-24/h3-4,7-9,12H,5-6H2,1-2H3,(H,22,24)
InChIKeyFPQMVNILKDIKIK-UHFFFAOYSA-N
MW394.32 g/mol
LogP1.52
Rot. Bonds5

About N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide

N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide (PubChem CID 167020175) has the molecular formula C17H17F2N4O3P and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide.

Molecular Properties

Compound NameN-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide
PubChem CID167020175
Molecular FormulaC17H17F2N4O3P
Molecular Weight394.32 g/mol
Exact Mass394.10
IUPAC NameN-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide
SMILESCP(C)(=O)c1ncncc1-c1ccc(N2CCC(NC=O)C2=O)c(F)c1F
InChIInChI=1S/C17H17F2N4O3P/c1-27(2,26)16-11(7-20-8-21-16)10-3-4-13(15(19)14(10)18)23-6-5-12(17(23)25)22-9-24/h3-4,7-9,12H,5-6H2,1-2H3,(H,22,24)
InChIKeyFPQMVNILKDIKIK-UHFFFAOYSA-N
XLogP1.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide?
The IUPAC name of N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide (CID 167020175) is N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide.
What is the SMILES notation for N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide?
The canonical SMILES for N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide is CP(C)(=O)c1ncncc1-c1ccc(N2CCC(NC=O)C2=O)c(F)c1F.
What is the InChIKey of N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide?
The InChIKey is FPQMVNILKDIKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N4O3P/c1-27(2,26)16-11(7-20-8-21-16)10-3-4-13(15(19)14(10)18)23-6-5-12(17(23)25)22-9-24/h3-4,7-9,12H,5-6H2,1-2H3,(H,22,24).
What are the key properties of N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide?
N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide has a molecular weight of 394.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-dimethylphosphorylpyrimidin-5-yl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide is sourced from PubChem (CID 167020175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).