[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

C25H26FN3O3 — CID 110094589

IUPAC[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCCC2c2cncc(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C25H26FN3O3/c1-31-12-13-32-22-9-7-19(8-10-22)25(30)29-11-3-6-24(29)23-17-27-16-21(28-23)15-18-4-2-5-20(26)14-18/h2,4-5,7-10,14,16-17,24H,3,6,11-13,15H2,1H3
InChIKeyXOTMBIXKPHYKJM-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.21
Rot. Bonds8

About [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone

[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 110094589) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID110094589
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCCC2c2cncc(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C25H26FN3O3/c1-31-12-13-32-22-9-7-19(8-10-22)25(30)29-11-3-6-24(29)23-17-27-16-21(28-23)15-18-4-2-5-20(26)14-18/h2,4-5,7-10,14,16-17,24H,3,6,11-13,15H2,1H3
InChIKeyXOTMBIXKPHYKJM-UHFFFAOYSA-N
XLogP4.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95818210
N-[[6-[(2R)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 124979320
N-[(2R)-2-fluoro-1-[(2R)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 129454240
N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 129454237
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 124961803
[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124959023
1-[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267974
[(2S)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95818289
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267976
[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 129453763
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(2R)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 129454607
1-[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110119429

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone (CID 110094589) is [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CCCC2c2cncc(Cc3cccc(F)c3)n2)cc1.
What is the InChIKey of [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is XOTMBIXKPHYKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-31-12-13-32-22-9-7-19(8-10-22)25(30)29-11-3-6-24(29)23-17-27-16-21(28-23)15-18-4-2-5-20(26)14-18/h2,4-5,7-10,14,16-17,24H,3,6,11-13,15H2,1H3.
What are the key properties of [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 435.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 110094589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).