2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C24H24FN3O3 — CID 72697055

IUPAC2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C24H24FN3O3/c25-19-8-4-7-17(10-19)18-11-22-24(31)26-13-21(28(22)14-18)12-23(30)27-20(15-29)9-16-5-2-1-3-6-16/h1-8,10-11,14,20-21,29H,9,12-13,15H2,(H,26,31)(H,27,30)/t20-,21-/m0/s1
InChIKeyAFHADFMYZXZAEV-SFTDATJTSA-N
MW421.47 g/mol
LogP2.69
Rot. Bonds7

About 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 72697055) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID72697055
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C24H24FN3O3/c25-19-8-4-7-17(10-19)18-11-22-24(31)26-13-21(28(22)14-18)12-23(30)27-20(15-29)9-16-5-2-1-3-6-16/h1-8,10-11,14,20-21,29H,9,12-13,15H2,(H,26,31)(H,27,30)/t20-,21-/m0/s1
InChIKeyAFHADFMYZXZAEV-SFTDATJTSA-N
XLogP2.69
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 72697055) is 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The InChIKey is AFHADFMYZXZAEV-SFTDATJTSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-19-8-4-7-17(10-19)18-11-22-24(31)26-13-21(28(22)14-18)12-23(30)27-20(15-29)9-16-5-2-1-3-6-16/h1-8,10-11,14,20-21,29H,9,12-13,15H2,(H,26,31)(H,27,30)/t20-,21-/m0/s1.
What are the key properties of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 421.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 72697055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).