N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C26H21FN4O4S — CID 78322219

IUPACN-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C26H21FN4O4S/c1-2-36(34,35)20-11-8-17(9-12-20)14-23(32)30-26-29-16-21(19-10-13-22(27)28-15-19)24(31-26)25(33)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,29,30,31,32)
InChIKeyBRDSQZFNTMNAIO-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.88
Rot. Bonds8

About N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 78322219) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID78322219
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC NameN-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C26H21FN4O4S/c1-2-36(34,35)20-11-8-17(9-12-20)14-23(32)30-26-29-16-21(19-10-13-22(27)28-15-19)24(31-26)25(33)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,29,30,31,32)
InChIKeyBRDSQZFNTMNAIO-UHFFFAOYSA-N
XLogP3.88
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 78322219) is N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is BRDSQZFNTMNAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c1-2-36(34,35)20-11-8-17(9-12-20)14-23(32)30-26-29-16-21(19-10-13-22(27)28-15-19)24(31-26)25(33)18-6-4-3-5-7-18/h3-13,15-16H,2,14H2,1H3,(H,29,30,31,32).
What are the key properties of N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 504.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzoyl-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 78322219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).