2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide

C29H35FN4O3 — CID 11699078

IUPAC2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C29H35FN4O3/c1-3-36-26-10-7-23(8-11-26)27-12-9-25(20-28(35)31-21-22-5-4-6-24(30)19-22)32-29(27)37-18-17-34-15-13-33(2)14-16-34/h4-12,19H,3,13-18,20-21H2,1-2H3,(H,31,35)
InChIKeyNDEPXVDFEKVSMH-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.77
Rot. Bonds11

About 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide

2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 11699078) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID11699078
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C29H35FN4O3/c1-3-36-26-10-7-23(8-11-26)27-12-9-25(20-28(35)31-21-22-5-4-6-24(30)19-22)32-29(27)37-18-17-34-15-13-33(2)14-16-34/h4-12,19H,3,13-18,20-21H2,1-2H3,(H,31,35)
InChIKeyNDEPXVDFEKVSMH-UHFFFAOYSA-N
XLogP3.77
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 11699078) is 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is NDEPXVDFEKVSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-3-36-26-10-7-23(8-11-26)27-12-9-25(20-28(35)31-21-22-5-4-6-24(30)19-22)32-29(27)37-18-17-34-15-13-33(2)14-16-34/h4-12,19H,3,13-18,20-21H2,1-2H3,(H,31,35).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 506.62 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 11699078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).