[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate

C19H16F3NO4S — CID 164856261

IUPAC[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C19H16F3NO4S/c1-13-10-17(27-28(25,26)19(20,21)22)11-18(24)23(13)12-16-8-6-15(7-9-16)5-4-14-2-3-14/h6-11,14H,2-3,12H2,1H3
InChIKeyYSGKDJKVTHQNNT-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.19
Rot. Bonds4

About [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate

[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 164856261) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate
PubChem CID164856261
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C19H16F3NO4S/c1-13-10-17(27-28(25,26)19(20,21)22)11-18(24)23(13)12-16-8-6-15(7-9-16)5-4-14-2-3-14/h6-11,14H,2-3,12H2,1H3
InChIKeyYSGKDJKVTHQNNT-UHFFFAOYSA-N
XLogP3.19
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate (CID 164856261) is [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is YSGKDJKVTHQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-13-10-17(27-28(25,26)19(20,21)22)11-18(24)23(13)12-16-8-6-15(7-9-16)5-4-14-2-3-14/h6-11,14H,2-3,12H2,1H3.
What are the key properties of [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate?
[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 411.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 164856261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).