2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone

C17H18FN3O3 — CID 100626334

IUPAC2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)COc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C17H18FN3O3/c1-12-2-7-16(20-19-12)24-15-8-9-21(10-15)17(22)11-23-14-5-3-13(18)4-6-14/h2-7,15H,8-11H2,1H3/t15-/m0/s1
InChIKeyOJODXLLKAORHRG-HNNXBMFYSA-N
MW331.35 g/mol
LogP1.98
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone (PubChem CID 100626334) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
PubChem CID100626334
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)COc3ccc(F)cc3)C2)nn1
InChIInChI=1S/C17H18FN3O3/c1-12-2-7-16(20-19-12)24-15-8-9-21(10-15)17(22)11-23-14-5-3-13(18)4-6-14/h2-7,15H,8-11H2,1H3/t15-/m0/s1
InChIKeyOJODXLLKAORHRG-HNNXBMFYSA-N
XLogP1.98
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone (CID 100626334) is 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone is Cc1ccc(O[C@H]2CCN(C(=O)COc3ccc(F)cc3)C2)nn1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
The InChIKey is OJODXLLKAORHRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-12-2-7-16(20-19-12)24-15-8-9-21(10-15)17(22)11-23-14-5-3-13(18)4-6-14/h2-7,15H,8-11H2,1H3/t15-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone has a molecular weight of 331.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100626334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).