2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

C18H20FN3O2 — CID 124965516

IUPAC2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2F)ccn1
InChIInChI=1S/C18H20FN3O2/c1-20-17-11-13(8-9-21-17)15-6-4-10-22(15)18(23)12-24-16-7-3-2-5-14(16)19/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyIFIYTXQGZPDXDA-HNNXBMFYSA-N
MW329.38 g/mol
LogP3.00
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 124965516) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID124965516
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2F)ccn1
InChIInChI=1S/C18H20FN3O2/c1-20-17-11-13(8-9-21-17)15-6-4-10-22(15)18(23)12-24-16-7-3-2-5-14(16)19/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyIFIYTXQGZPDXDA-HNNXBMFYSA-N
XLogP3.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 125009614
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
2-cyclopropyl-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124989627
2-(benzotriazol-2-yl)-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110105592
2-cyclopentyl-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246703
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-phenylmethanone
CID 125001597
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
2-(benzimidazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125014811
2-(2-methoxyphenoxy)-1-[2-[4-(methylamino)-6-(methylaminomethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110092362
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 95832698
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (CID 124965516) is 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is CNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2F)ccn1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is IFIYTXQGZPDXDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-20-17-11-13(8-9-21-17)15-6-4-10-22(15)18(23)12-24-16-7-3-2-5-14(16)19/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 329.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124965516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).