3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C23H19F3N4O2 — CID 175369719

IUPAC3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESC#Cc1cncc(-c2cc(=O)[nH]c(-c3cc(CC(C)(C)C(N)=O)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F3N4O2/c1-4-13-7-15(12-28-11-13)18-9-19(31)30-20(29-18)16-8-14(10-22(2,3)21(27)32)5-6-17(16)23(24,25)26/h1,5-9,11-12H,10H2,2-3H3,(H2,27,32)(H,29,30,31)
InChIKeyLGXNLDMYWGNPQS-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.55
Rot. Bonds5

About 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 175369719) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID175369719
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESC#Cc1cncc(-c2cc(=O)[nH]c(-c3cc(CC(C)(C)C(N)=O)ccc3C(F)(F)F)n2)c1
InChIInChI=1S/C23H19F3N4O2/c1-4-13-7-15(12-28-11-13)18-9-19(31)30-20(29-18)16-8-14(10-22(2,3)21(27)32)5-6-17(16)23(24,25)26/h1,5-9,11-12H,10H2,2-3H3,(H2,27,32)(H,29,30,31)
InChIKeyLGXNLDMYWGNPQS-UHFFFAOYSA-N
XLogP3.55
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 175369719) is 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is C#Cc1cncc(-c2cc(=O)[nH]c(-c3cc(CC(C)(C)C(N)=O)ccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is LGXNLDMYWGNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-4-13-7-15(12-28-11-13)18-9-19(31)30-20(29-18)16-8-14(10-22(2,3)21(27)32)5-6-17(16)23(24,25)26/h1,5-9,11-12H,10H2,2-3H3,(H2,27,32)(H,29,30,31).
What are the key properties of 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 440.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175369719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).