[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate

C18H18F3N3O3S — CID 22672565

IUPAC[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1CNc1cccn2c(C)c(C)nc12
InChIInChI=1S/C18H18F3N3O3S/c1-11-6-4-8-16(27-28(25,26)18(19,20)21)14(11)10-22-15-7-5-9-24-13(3)12(2)23-17(15)24/h4-9,22H,10H2,1-3H3
InChIKeyXVXXRWRRFHTOET-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.10
Rot. Bonds5

About [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate

[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate (PubChem CID 22672565) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate
PubChem CID22672565
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1CNc1cccn2c(C)c(C)nc12
InChIInChI=1S/C18H18F3N3O3S/c1-11-6-4-8-16(27-28(25,26)18(19,20)21)14(11)10-22-15-7-5-9-24-13(3)12(2)23-17(15)24/h4-9,22H,10H2,1-3H3
InChIKeyXVXXRWRRFHTOET-UHFFFAOYSA-N
XLogP4.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate (CID 22672565) is [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate is Cc1cccc(OS(=O)(=O)C(F)(F)F)c1CNc1cccn2c(C)c(C)nc12.
What is the InChIKey of [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate?
The InChIKey is XVXXRWRRFHTOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-11-6-4-8-16(27-28(25,26)18(19,20)21)14(11)10-22-15-7-5-9-24-13(3)12(2)23-17(15)24/h4-9,22H,10H2,1-3H3.
What are the key properties of [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate?
[2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate has a molecular weight of 413.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)amino]methyl]-3-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22672565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).