2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide

C28H37ClFN5O2 — CID 72697202

About 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide

2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide (PubChem CID 72697202) has the molecular formula C28H37ClFN5O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide
• PubChem CID: 72697202
• Molecular Formula: C28H37ClFN5O2
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.26
• IUPAC Name: 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide
• SMILES: CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cc(Cl)ccc4F)cn32)C2CCCCC2)CC1
• InChI: InChI=1S/C28H37ClFN5O2/c1-33-9-11-34(12-10-33)18-25(19-5-3-2-4-6-19)32-27(36)15-22-16-31-28(37)26-13-20(17-35(22)26)23-14-21(29)7-8-24(23)30/h7-8,13-14,17,19,22,25H,2-6,9-12,15-16,18H2,1H3,(H,31,37)(H,32,36)/t22-,25+/m0/s1
• InChIKey: ZDZIFKRLEZXCII-WIOPSUGQSA-N
• XLogP: 3.93
• TPSA: 69.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide?

The IUPAC name of 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide (CID 72697202) is 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide is CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cc(Cl)ccc4F)cn32)C2CCCCC2)CC1.

What is the InChIKey of 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide?

The InChIKey is ZDZIFKRLEZXCII-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H37ClFN5O2/c1-33-9-11-34(12-10-33)18-25(19-5-3-2-4-6-19)32-27(36)15-22-16-31-28(37)26-13-20(17-35(22)26)23-14-21(29)7-8-24(23)30/h7-8,13-14,17,19,22,25H,2-6,9-12,15-16,18H2,1H3,(H,31,37)(H,32,36)/t22-,25+/m0/s1.

What are the key properties of 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide?

2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 530.09 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 72697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).