N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C26H26F2N4O2 — CID 129454237

IUPACN-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1
InChIInChI=1S/C26H26F2N4O2/c1-18(33)31-26(28,15-19-7-3-2-4-8-19)25(34)32-12-6-11-24(32)23-17-29-16-22(30-23)14-20-9-5-10-21(27)13-20/h2-5,7-10,13,16-17,24H,6,11-12,14-15H2,1H3,(H,31,33)/t24-,26-/m0/s1
InChIKeyDESJIKSHNSPKMW-AHWVRZQESA-N
MW464.52 g/mol
LogP3.91
Rot. Bonds7

About N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 129454237) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID129454237
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC NameN-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1
InChIInChI=1S/C26H26F2N4O2/c1-18(33)31-26(28,15-19-7-3-2-4-8-19)25(34)32-12-6-11-24(32)23-17-29-16-22(30-23)14-20-9-5-10-21(27)13-20/h2-5,7-10,13,16-17,24H,6,11-12,14-15H2,1H3,(H,31,33)/t24-,26-/m0/s1
InChIKeyDESJIKSHNSPKMW-AHWVRZQESA-N
XLogP3.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 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) is N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is DESJIKSHNSPKMW-AHWVRZQESA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-18(33)31-26(28,15-19-7-3-2-4-8-19)25(34)32-12-6-11-24(32)23-17-29-16-22(30-23)14-20-9-5-10-21(27)13-20/h2-5,7-10,13,16-17,24H,6,11-12,14-15H2,1H3,(H,31,33)/t24-,26-/m0/s1.
What are the key properties of N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 464.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 129454237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).