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

C27H28FN3O2 — CID 124959023

IUPAC[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C27H28FN3O2/c28-22-9-4-6-20(16-22)17-23-18-29-19-24(30-23)25-10-5-13-31(25)26(32)27(11-14-33-15-12-27)21-7-2-1-3-8-21/h1-4,6-9,16,18-19,25H,5,10-15,17H2/t25-/m0/s1
InChIKeyGKGDMDCPSNJBBL-VWLOTQADSA-N
MW445.54 g/mol
LogP4.62
Rot. Bonds5

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

[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 124959023) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID124959023
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C27H28FN3O2/c28-22-9-4-6-20(16-22)17-23-18-29-19-24(30-23)25-10-5-13-31(25)26(32)27(11-14-33-15-12-27)21-7-2-1-3-8-21/h1-4,6-9,16,18-19,25H,5,10-15,17H2/t25-/m0/s1
InChIKeyGKGDMDCPSNJBBL-VWLOTQADSA-N
XLogP4.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[6-(dimethylamino)pyrazin-2-yl]pyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 110149487
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
[2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 110094589
1-[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267974
N-[[6-[(2R)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 124979320
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267976
[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 110151146
[(2S)-2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124952766
[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
CID 110138743
[(2S)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95818289
[2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110254646

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone (CID 124959023) is [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is GKGDMDCPSNJBBL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28FN3O2/c28-22-9-4-6-20(16-22)17-23-18-29-19-24(30-23)25-10-5-13-31(25)26(32)27(11-14-33-15-12-27)21-7-2-1-3-8-21/h1-4,6-9,16,18-19,25H,5,10-15,17H2/t25-/m0/s1.
What are the key properties of [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone?
[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 445.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 124959023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).