2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

C24H24FN5O3 — CID 121059415

IUPAC2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C24H24FN5O3/c1-15-12-16(2)14-20(13-15)33-17(3)24(31)26-10-11-32-22-9-8-21-27-28-23(30(21)29-22)18-4-6-19(25)7-5-18/h4-9,12-14,17H,10-11H2,1-3H3,(H,26,31)
InChIKeyKCOUJNFSXFIYJD-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.51
Rot. Bonds8

About 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (PubChem CID 121059415) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
PubChem CID121059415
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCc1cc(C)cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
InChIInChI=1S/C24H24FN5O3/c1-15-12-16(2)14-20(13-15)33-17(3)24(31)26-10-11-32-22-9-8-21-27-28-23(30(21)29-22)18-4-6-19(25)7-5-18/h4-9,12-14,17H,10-11H2,1-3H3,(H,26,31)
InChIKeyKCOUJNFSXFIYJD-UHFFFAOYSA-N
XLogP3.51
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059420
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methylpropanamide
CID 42109215
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
CID 121059512
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
2-(4-ethoxyphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059397
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059402
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenoxy)propanamide
CID 95161756
2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
2-(4-methoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059454
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 121057898

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (CID 121059415) is 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is Cc1cc(C)cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The InChIKey is KCOUJNFSXFIYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15-12-16(2)14-20(13-15)33-17(3)24(31)26-10-11-32-22-9-8-21-27-28-23(30(21)29-22)18-4-6-19(25)7-5-18/h4-9,12-14,17H,10-11H2,1-3H3,(H,26,31).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide has a molecular weight of 449.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is sourced from PubChem (CID 121059415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).