2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine

C22H20ClF3N2O — CID 169233958

IUPAC2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1c(C)cc(C(CN)c2ccc(F)cc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C22H20ClF3N2O/c1-3-29-22-12(2)8-20(16(11-27)13-4-6-14(24)7-5-13)28-21(22)15-9-17(23)19(26)10-18(15)25/h4-10,16H,3,11,27H2,1-2H3
InChIKeyNNZLMAXAQSVKLT-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.62
Rot. Bonds6

About 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine

2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 169233958) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine
PubChem CID169233958
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1c(C)cc(C(CN)c2ccc(F)cc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C22H20ClF3N2O/c1-3-29-22-12(2)8-20(16(11-27)13-4-6-14(24)7-5-13)28-21(22)15-9-17(23)19(26)10-18(15)25/h4-10,16H,3,11,27H2,1-2H3
InChIKeyNNZLMAXAQSVKLT-UHFFFAOYSA-N
XLogP5.62
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US10155760, Example 147
CID 118429884
US10155760, Example 158
CID 118420068
US10155760, Example 161
CID 118429749
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
US20240116948, Example C1
CID 162441474

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine (CID 169233958) is 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine is CCOc1c(C)cc(C(CN)c2ccc(F)cc2)nc1-c1cc(Cl)c(F)cc1F.
What is the InChIKey of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is NNZLMAXAQSVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-3-29-22-12(2)8-20(16(11-27)13-4-6-14(24)7-5-13)28-21(22)15-9-17(23)19(26)10-18(15)25/h4-10,16H,3,11,27H2,1-2H3.
What are the key properties of 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine?
2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 420.86 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 169233958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).