N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine

C20H17BrFN5OS — CID 134357258

IUPACN-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
SMILESCNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccc(F)nc3Br)ccc12
InChIInChI=1S/C20H17BrFN5OS/c1-23-10-13-12-27(29(28)15-3-2-8-24-11-15)18-9-14(4-5-16(13)18)25-17-6-7-19(22)26-20(17)21/h2-9,11-12,23,25H,10H2,1H3
InChIKeyUNVJSHPBYTWGFL-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.37
Rot. Bonds6

About N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine

N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine (PubChem CID 134357258) has the molecular formula C20H17BrFN5OS and a molecular weight of 474.36 g/mol. Its IUPAC name is N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine.

Molecular Properties

Compound NameN-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
PubChem CID134357258
Molecular FormulaC20H17BrFN5OS
Molecular Weight474.36 g/mol
Exact Mass473.03
IUPAC NameN-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
SMILESCNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccc(F)nc3Br)ccc12
InChIInChI=1S/C20H17BrFN5OS/c1-23-10-13-12-27(29(28)15-3-2-8-24-11-15)18-9-14(4-5-16(13)18)25-17-6-7-19(22)26-20(17)21/h2-9,11-12,23,25H,10H2,1H3
InChIKeyUNVJSHPBYTWGFL-UHFFFAOYSA-N
XLogP4.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine 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 N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The IUPAC name of N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine (CID 134357258) is N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine.
What is the SMILES notation for N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The canonical SMILES for N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine is CNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccc(F)nc3Br)ccc12.
What is the InChIKey of N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The InChIKey is UNVJSHPBYTWGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5OS/c1-23-10-13-12-27(29(28)15-3-2-8-24-11-15)18-9-14(4-5-16(13)18)25-17-6-7-19(22)26-20(17)21/h2-9,11-12,23,25H,10H2,1H3.
What are the key properties of N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine has a molecular weight of 474.36 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-fluoro-3-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine is sourced from PubChem (CID 134357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).