N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide

C22H22FN5O2 — CID 72696912

About N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide

N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (PubChem CID 72696912) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
• PubChem CID: 72696912
• Molecular Formula: C22H22FN5O2
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.18
• IUPAC Name: N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
• SMILES: NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1
• InChI: InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
• InChIKey: MCZCAWWHZGEUFE-ZWKOTPCHSA-N
• XLogP: 2.18
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?

The IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide (CID 72696912) is N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?

The canonical SMILES for N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide is NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1.

What is the InChIKey of N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?

The InChIKey is MCZCAWWHZGEUFE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1.

What are the key properties of N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide?

N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoro-4-pyridinyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide is sourced from PubChem (CID 72696912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).