[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate

C13H13FN2O4S — CID 174471440

IUPAC[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)CF)cc(=O)n1Cc1ccccn1
InChIInChI=1S/C13H13FN2O4S/c1-10-6-12(20-21(18,19)9-14)7-13(17)16(10)8-11-4-2-3-5-15-11/h2-7H,8-9H2,1H3
InChIKeyLRJFWQZWCNZQJB-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.24
Rot. Bonds5

About [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate

[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate (PubChem CID 174471440) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate
PubChem CID174471440
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)CF)cc(=O)n1Cc1ccccn1
InChIInChI=1S/C13H13FN2O4S/c1-10-6-12(20-21(18,19)9-14)7-13(17)16(10)8-11-4-2-3-5-15-11/h2-7H,8-9H2,1H3
InChIKeyLRJFWQZWCNZQJB-UHFFFAOYSA-N
XLogP1.24
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate?
The IUPAC name of [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate (CID 174471440) is [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate.
What is the SMILES notation for [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate?
The canonical SMILES for [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate is Cc1cc(OS(=O)(=O)CF)cc(=O)n1Cc1ccccn1.
What is the InChIKey of [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate?
The InChIKey is LRJFWQZWCNZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-10-6-12(20-21(18,19)9-14)7-13(17)16(10)8-11-4-2-3-5-15-11/h2-7H,8-9H2,1H3.
What are the key properties of [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate?
[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate has a molecular weight of 312.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate is sourced from PubChem (CID 174471440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).