2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide

C29H35FN4O2 — CID 58450464

IUPAC2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(C)c4)nc3)c(F)c2)CC1
InChIInChI=1S/C29H35FN4O2/c1-3-33-11-13-34(14-12-33)15-16-36-26-9-10-27(28(30)19-26)24-7-8-25(31-21-24)18-29(35)32-20-23-6-4-5-22(2)17-23/h4-10,17,19,21H,3,11-16,18,20H2,1-2H3,(H,32,35)
InChIKeyBPGPVCBRXSZVOB-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.07
Rot. Bonds10

About 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide

2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 58450464) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID58450464
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC Name2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(C)c4)nc3)c(F)c2)CC1
InChIInChI=1S/C29H35FN4O2/c1-3-33-11-13-34(14-12-33)15-16-36-26-9-10-27(28(30)19-26)24-7-8-25(31-21-24)18-29(35)32-20-23-6-4-5-22(2)17-23/h4-10,17,19,21H,3,11-16,18,20H2,1-2H3,(H,32,35)
InChIKeyBPGPVCBRXSZVOB-UHFFFAOYSA-N
XLogP4.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide (CID 58450464) is 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide is CCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4cccc(C)c4)nc3)c(F)c2)CC1.
What is the InChIKey of 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is BPGPVCBRXSZVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-3-33-11-13-34(14-12-33)15-16-36-26-9-10-27(28(30)19-26)24-7-8-25(31-21-24)18-29(35)32-20-23-6-4-5-22(2)17-23/h4-10,17,19,21H,3,11-16,18,20H2,1-2H3,(H,32,35).
What are the key properties of 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 490.62 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]-2-fluorophenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 58450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).