3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine

C23H19BrFN2O6S- — CID 66618997

IUPAC3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-]
InChIInChI=1S/C23H20BrFN2O6S/c24-19-11-15(12-26-23(19)33-16-9-7-14(25)8-10-16)27(34(30)31)20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20H,1,4-5,13H2,(H,28,29)(H,30,31)/p-1
InChIKeySSUSMWXQZJUPBJ-UHFFFAOYSA-M
MW550.38 g/mol
LogP4.92
Rot. Bonds8

About 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine

3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine (PubChem CID 66618997) has the molecular formula C23H19BrFN2O6S- and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine.

Molecular Properties

Compound Name3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
PubChem CID66618997
Molecular FormulaC23H19BrFN2O6S-
Molecular Weight550.38 g/mol
Exact Mass549.01
IUPAC Name3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-]
InChIInChI=1S/C23H20BrFN2O6S/c24-19-11-15(12-26-23(19)33-16-9-7-14(25)8-10-16)27(34(30)31)20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20H,1,4-5,13H2,(H,28,29)(H,30,31)/p-1
InChIKeySSUSMWXQZJUPBJ-UHFFFAOYSA-M
XLogP4.92
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine 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 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?
The IUPAC name of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine (CID 66618997) is 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine.
What is the SMILES notation for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?
The canonical SMILES for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine is O=C(O)COc1cccc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-].
What is the InChIKey of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?
The InChIKey is SSUSMWXQZJUPBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20BrFN2O6S/c24-19-11-15(12-26-23(19)33-16-9-7-14(25)8-10-16)27(34(30)31)20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20H,1,4-5,13H2,(H,28,29)(H,30,31)/p-1.
What are the key properties of 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine?
3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine has a molecular weight of 550.38 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenoxy)pyridine is sourced from PubChem (CID 66618997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).