N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide

C25H28FN5O3 — CID 53023529

IUPACN-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)Cn1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1=O
InChIInChI=1S/C25H28FN5O3/c1-2-34-22-6-4-3-5-19(22)17-27-24(32)18-31-25(33)12-11-23(28-31)30-15-13-29(14-16-30)21-9-7-20(26)8-10-21/h3-12H,2,13-18H2,1H3,(H,27,32)
InChIKeyZYQAGLPYGGYUFL-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.42
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide

N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide (PubChem CID 53023529) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
PubChem CID53023529
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)Cn1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1=O
InChIInChI=1S/C25H28FN5O3/c1-2-34-22-6-4-3-5-19(22)17-27-24(32)18-31-25(33)12-11-23(28-31)30-15-13-29(14-16-30)21-9-7-20(26)8-10-21/h3-12H,2,13-18H2,1H3,(H,27,32)
InChIKeyZYQAGLPYGGYUFL-UHFFFAOYSA-N
XLogP2.42
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide (CID 53023529) is N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide is CCOc1ccccc1CNC(=O)Cn1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1=O.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
The InChIKey is ZYQAGLPYGGYUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-2-34-22-6-4-3-5-19(22)17-27-24(32)18-31-25(33)12-11-23(28-31)30-15-13-29(14-16-30)21-9-7-20(26)8-10-21/h3-12H,2,13-18H2,1H3,(H,27,32).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide?
N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide has a molecular weight of 465.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 53023529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).