[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate

C25H23FN4O2 — CID 25025747

IUPAC[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#Cc2ccc(N3CCN(Cc4ccccc4F)CC3)nn2)cc1
InChIInChI=1S/C25H23FN4O2/c1-19(31)32-23-11-7-20(8-12-23)6-9-22-10-13-25(28-27-22)30-16-14-29(15-17-30)18-21-4-2-3-5-24(21)26/h2-5,7-8,10-13H,14-18H2,1H3
InChIKeySMAQNOAGMORZGJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.26
Rot. Bonds4

About [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate

[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate (PubChem CID 25025747) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate
PubChem CID25025747
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#Cc2ccc(N3CCN(Cc4ccccc4F)CC3)nn2)cc1
InChIInChI=1S/C25H23FN4O2/c1-19(31)32-23-11-7-20(8-12-23)6-9-22-10-13-25(28-27-22)30-16-14-29(15-17-30)18-21-4-2-3-5-24(21)26/h2-5,7-8,10-13H,14-18H2,1H3
InChIKeySMAQNOAGMORZGJ-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-[2-[6-[4-(2-fluorophenoxy)piperidin-1-yl]pyridazin-3-yl]ethynyl]phenyl]acetic acid
CID 90975594
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinoline
CID 9109583
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
3-chloro-6-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]pyridazine
CID 50969918
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
2-(2,4-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114132
2-(2-fluorophenyl)-1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336125
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[1-[(4-methoxyphenoxy)methyl]pyrazol-3-yl]methanone
CID 19473045
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate?
The IUPAC name of [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate (CID 25025747) is [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate?
The canonical SMILES for [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate is CC(=O)Oc1ccc(C#Cc2ccc(N3CCN(Cc4ccccc4F)CC3)nn2)cc1.
What is the InChIKey of [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate?
The InChIKey is SMAQNOAGMORZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-19(31)32-23-11-7-20(8-12-23)6-9-22-10-13-25(28-27-22)30-16-14-29(15-17-30)18-21-4-2-3-5-24(21)26/h2-5,7-8,10-13H,14-18H2,1H3.
What are the key properties of [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate?
[4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate has a molecular weight of 430.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridazin-3-yl]ethynyl]phenyl] acetate is sourced from PubChem (CID 25025747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).