N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

C27H31FN4O2 — CID 24944758

IUPACN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C27H31FN4O2/c1-31-11-13-32(14-12-31)15-16-34-24-9-10-25(26(28)18-24)22-7-8-23(29-20-22)17-27(33)30-19-21-5-3-2-4-6-21/h2-10,18,20H,11-17,19H2,1H3,(H,30,33)
InChIKeyUPUBWTBKDIPIAF-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.37
Rot. Bonds9

About N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 24944758) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID24944758
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1
InChIInChI=1S/C27H31FN4O2/c1-31-11-13-32(14-12-31)15-16-34-24-9-10-25(26(28)18-24)22-7-8-23(29-20-22)17-27(33)30-19-21-5-3-2-4-6-21/h2-10,18,20H,11-17,19H2,1H3,(H,30,33)
InChIKeyUPUBWTBKDIPIAF-UHFFFAOYSA-N
XLogP3.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (CID 24944758) is N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)c(F)c2)CC1.
What is the InChIKey of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is UPUBWTBKDIPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-31-11-13-32(14-12-31)15-16-34-24-9-10-25(26(28)18-24)22-7-8-23(29-20-22)17-27(33)30-19-21-5-3-2-4-6-21/h2-10,18,20H,11-17,19H2,1H3,(H,30,33).
What are the key properties of N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 24944758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).