N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide

C29H27ClFN5O3 — CID 16754450

IUPACN-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)ccc1F
InChIInChI=1S/C29H27ClFN5O3/c1-19(37)33-17-22-16-21(4-11-26(22)31)20-2-9-25(10-3-20)39-28-27(35-14-12-32-13-15-35)18-34-36(29(28)38)24-7-5-23(30)6-8-24/h2-11,16,18,32H,12-15,17H2,1H3,(H,33,37)
InChIKeyATJDYODLDWBQBW-UHFFFAOYSA-N
MW548.02 g/mol
LogP4.53
Rot. Bonds7

About N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide

N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide (PubChem CID 16754450) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide
PubChem CID16754450
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC NameN-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)ccc1F
InChIInChI=1S/C29H27ClFN5O3/c1-19(37)33-17-22-16-21(4-11-26(22)31)20-2-9-25(10-3-20)39-28-27(35-14-12-32-13-15-35)18-34-36(29(28)38)24-7-5-23(30)6-8-24/h2-11,16,18,32H,12-15,17H2,1H3,(H,33,37)
InChIKeyATJDYODLDWBQBW-UHFFFAOYSA-N
XLogP4.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide?
The IUPAC name of N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide (CID 16754450) is N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide.
What is the SMILES notation for N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide?
The canonical SMILES for N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide is CC(=O)NCc1cc(-c2ccc(Oc3c(N4CCNCC4)cnn(-c4ccc(Cl)cc4)c3=O)cc2)ccc1F.
What is the InChIKey of N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide?
The InChIKey is ATJDYODLDWBQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-19(37)33-17-22-16-21(4-11-26(22)31)20-2-9-25(10-3-20)39-28-27(35-14-12-32-13-15-35)18-34-36(29(28)38)24-7-5-23(30)6-8-24/h2-11,16,18,32H,12-15,17H2,1H3,(H,33,37).
What are the key properties of N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide?
N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide has a molecular weight of 548.02 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[2-(4-chlorophenyl)-3-oxo-5-piperazin-1-ylpyridazin-4-yl]oxyphenyl]-2-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 16754450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).