N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide

C20H25FN6O3 — CID 43957658

IUPACN-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
SMILESCCOC(CNc1ccc2nnc(CCNC(=O)c3cccc(F)c3)n2n1)OCC
InChIInChI=1S/C20H25FN6O3/c1-3-29-19(30-4-2)13-23-16-8-9-17-24-25-18(27(17)26-16)10-11-22-20(28)14-6-5-7-15(21)12-14/h5-9,12,19H,3-4,10-11,13H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyMGXGDXBCLZQNJC-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.05
Rot. Bonds11

About N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide

N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide (PubChem CID 43957658) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
PubChem CID43957658
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC NameN-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
SMILESCCOC(CNc1ccc2nnc(CCNC(=O)c3cccc(F)c3)n2n1)OCC
InChIInChI=1S/C20H25FN6O3/c1-3-29-19(30-4-2)13-23-16-8-9-17-24-25-18(27(17)26-16)10-11-22-20(28)14-6-5-7-15(21)12-14/h5-9,12,19H,3-4,10-11,13H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyMGXGDXBCLZQNJC-UHFFFAOYSA-N
XLogP2.05
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957577
3-fluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957676
N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957698
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957630
N-[2-[6-(ethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-fluorobenzamide
CID 43957796
3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957589
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957686
N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957619

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide (CID 43957658) is N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide is CCOC(CNc1ccc2nnc(CCNC(=O)c3cccc(F)c3)n2n1)OCC.
What is the InChIKey of N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide?
The InChIKey is MGXGDXBCLZQNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-3-29-19(30-4-2)13-23-16-8-9-17-24-25-18(27(17)26-16)10-11-22-20(28)14-6-5-7-15(21)12-14/h5-9,12,19H,3-4,10-11,13H2,1-2H3,(H,22,28)(H,23,26).
What are the key properties of N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide?
N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide has a molecular weight of 416.46 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 43957658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).