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

C25H20F2N4O3S — CID 78323803

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H20F2N4O3S/c1-2-35(33,34)20-10-3-16(4-11-20)13-23(32)30-25-29-15-21(18-7-12-22(27)28-14-18)24(31-25)17-5-8-19(26)9-6-17/h3-12,14-15H,2,13H2,1H3,(H,29,30,31,32)
InChIKeyUCZMXGHFGVMJMD-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.46
Rot. Bonds7

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

2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide (PubChem CID 78323803) has the molecular formula C25H20F2N4O3S and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide
PubChem CID78323803
Molecular FormulaC25H20F2N4O3S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C25H20F2N4O3S/c1-2-35(33,34)20-10-3-16(4-11-20)13-23(32)30-25-29-15-21(18-7-12-22(27)28-14-18)24(31-25)17-5-8-19(26)9-6-17/h3-12,14-15H,2,13H2,1H3,(H,29,30,31,32)
InChIKeyUCZMXGHFGVMJMD-UHFFFAOYSA-N
XLogP4.46
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide (CID 78323803) is 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3ccc(F)nc3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide?
The InChIKey is UCZMXGHFGVMJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3S/c1-2-35(33,34)20-10-3-16(4-11-20)13-23(32)30-25-29-15-21(18-7-12-22(27)28-14-18)24(31-25)17-5-8-19(26)9-6-17/h3-12,14-15H,2,13H2,1H3,(H,29,30,31,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide has a molecular weight of 494.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(4-fluorophenyl)-5-(6-fluoro-3-pyridinyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 78323803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).