1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone

C18H21FN4O2 — CID 100636242

IUPAC1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(C)c1ccc(O[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nn1
InChIInChI=1S/C18H21FN4O2/c1-22(2)16-7-8-17(21-20-16)25-14-9-10-23(12-14)18(24)11-13-5-3-4-6-15(13)19/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyCOHOZYPLJQJUTO-AWEZNQCLSA-N
MW344.39 g/mol
LogP1.90
Rot. Bonds5

About 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone

1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 100636242) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID100636242
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCN(C)c1ccc(O[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nn1
InChIInChI=1S/C18H21FN4O2/c1-22(2)16-7-8-17(21-20-16)25-14-9-10-23(12-14)18(24)11-13-5-3-4-6-15(13)19/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyCOHOZYPLJQJUTO-AWEZNQCLSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 91627502
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90639595
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 90639732
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 90639739
N-benzyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 91627623
(2-bromophenyl)-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639547
3-[6-(dimethylamino)pyridazin-3-yl]oxy-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 90639799
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 91627626
N-tert-butyl-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidine-1-carboxamide
CID 90639762
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90639617
[3,5-bis(trifluoromethyl)phenyl]-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639568
[(3R)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 100637237

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 100636242) is 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone is CN(C)c1ccc(O[C@H]2CCN(C(=O)Cc3ccccc3F)C2)nn1.
What is the InChIKey of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is COHOZYPLJQJUTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-22(2)16-7-8-17(21-20-16)25-14-9-10-23(12-14)18(24)11-13-5-3-4-6-15(13)19/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 344.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 100636242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).