2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C27H33F2N5O5 — CID 130181520

About 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 130181520) has the molecular formula C27H33F2N5O5 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• PubChem CID: 130181520
• Molecular Formula: C27H33F2N5O5
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
• SMILES: CC(=O)NCCNC[C@@H]1CCCC[C@@H]1N1CCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C27H33F2N5O5/c1-16(35)31-9-8-30-13-18-4-2-3-5-22(18)34-11-10-33-15-20(24(36)25(37)23(33)27(34)39)26(38)32-14-17-6-7-19(28)12-21(17)29/h6-7,12,15,18,22,30,37H,2-5,8-11,13-14H2,1H3,(H,31,35)(H,32,38)/t18-,22-/m0/s1
• InChIKey: UTBZIBNYDQIJMT-AVRDEDQJSA-N
• XLogP: 1.50
• TPSA: 132.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The IUPAC name of 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 130181520) is 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The canonical SMILES for 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CC(=O)NCCNC[C@@H]1CCCC[C@@H]1N1CCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O.

What is the InChIKey of 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

The InChIKey is UTBZIBNYDQIJMT-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H33F2N5O5/c1-16(35)31-9-8-30-13-18-4-2-3-5-22(18)34-11-10-33-15-20(24(36)25(37)23(33)27(34)39)26(38)32-14-17-6-7-19(28)12-21(17)29/h6-7,12,15,18,22,30,37H,2-5,8-11,13-14H2,1H3,(H,31,35)(H,32,38)/t18-,22-/m0/s1.

What are the key properties of 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?

2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 1.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 130181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).