2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C27H31FN4O2 — CID 59000696

IUPAC2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(N4CCN(C)CC4)c3)nc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-34-26-8-5-21(6-9-26)22-4-7-24(29-19-22)17-27(33)30-18-20-14-23(28)16-25(15-20)32-12-10-31(2)11-13-32/h4-9,14-16,19H,3,10-13,17-18H2,1-2H3,(H,30,33)
InChIKeyQLMAHMSFVVVVBD-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.90
Rot. Bonds8

About 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 59000696) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID59000696
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(N4CCN(C)CC4)c3)nc2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-34-26-8-5-21(6-9-26)22-4-7-24(29-19-22)17-27(33)30-18-20-14-23(28)16-25(15-20)32-12-10-31(2)11-13-32/h4-9,14-16,19H,3,10-13,17-18H2,1-2H3,(H,30,33)
InChIKeyQLMAHMSFVVVVBD-UHFFFAOYSA-N
XLogP3.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(2-piperidin-1-ylethoxy)phenyl]methyl]acetamide
CID 11504134
ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide
CID 143708346
N-[[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-2-[5-(4-fluorophenyl)-2-pyridinyl]acetamide
CID 59000676
N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]prop-1-en-2-amine
CID 143708409
N-[(3-fluorophenyl)methyl]-2-[5-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]acetamide
CID 59000643
N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
2-[5-[4-(3,4-dihydro-2H-pyridin-1-yl)phenyl]-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
CID 143708334
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide
CID 159739530
N-[(2-ethoxyphenyl)methyl]-2-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]acetamide
CID 24944845
2-[5-[2-ethyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58450455
N-benzyl-2-[5-[4-(4-morpholin-4-ylbutoxy)phenyl]-2-pyridinyl]acetamide
CID 166626298
N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
CID 162073419

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 59000696) is 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(N4CCN(C)CC4)c3)nc2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is QLMAHMSFVVVVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-3-34-26-8-5-21(6-9-26)22-4-7-24(29-19-22)17-27(33)30-18-20-14-23(28)16-25(15-20)32-12-10-31(2)11-13-32/h4-9,14-16,19H,3,10-13,17-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59000696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).