2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine

C20H22ClF3N2O — CID 164910693

IUPAC2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine
SMILESCCOc1c(C)cc(C(CNC)C2(F)CC2)nc1-c1ccc(F)c(F)c1Cl
InChIInChI=1S/C20H22ClF3N2O/c1-4-27-19-11(2)9-15(13(10-25-3)20(24)7-8-20)26-18(19)12-5-6-14(22)17(23)16(12)21/h5-6,9,13,25H,4,7-8,10H2,1-3H3
InChIKeyFONUXAGIMXQZSD-UHFFFAOYSA-N
MW398.86 g/mol
LogP5.19
Rot. Bonds7

About 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine

2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine (PubChem CID 164910693) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine
PubChem CID164910693
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC Name2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine
SMILESCCOc1c(C)cc(C(CNC)C2(F)CC2)nc1-c1ccc(F)c(F)c1Cl
InChIInChI=1S/C20H22ClF3N2O/c1-4-27-19-11(2)9-15(13(10-25-3)20(24)7-8-20)26-18(19)12-5-6-14(22)17(23)16(12)21/h5-6,9,13,25H,4,7-8,10H2,1-3H3
InChIKeyFONUXAGIMXQZSD-UHFFFAOYSA-N
XLogP5.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

US10155760, Example 147
CID 118429884
US10155760, Example 158
CID 118420068
US10155760, Example 161
CID 118429749
US10155760, Example 67
CID 118429766
US10155760, Example 143
CID 129279925
US10155760, Example 169
CID 118420060
US10155760, Example 154
CID 118429734
US10155760, Example 156
CID 118429797
US10155760, Example 159
CID 118429824
US10155760, Example 168
CID 118429831
US10155760, Example 142
CID 118429968
US10155760, Example 167
CID 118429442

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine?
The IUPAC name of 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine (CID 164910693) is 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine.
What is the SMILES notation for 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine?
The canonical SMILES for 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine is CCOc1c(C)cc(C(CNC)C2(F)CC2)nc1-c1ccc(F)c(F)c1Cl.
What is the InChIKey of 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine?
The InChIKey is FONUXAGIMXQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-4-27-19-11(2)9-15(13(10-25-3)20(24)7-8-20)26-18(19)12-5-6-14(22)17(23)16(12)21/h5-6,9,13,25H,4,7-8,10H2,1-3H3.
What are the key properties of 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine?
2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine has a molecular weight of 398.86 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-3,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(1-fluorocyclopropyl)-N-methylethanamine is sourced from PubChem (CID 164910693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).