N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C27H22ClF6N7O4 — CID 159627631

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159627631) has the molecular formula C27H22ClF6N7O4 and a molecular weight of 657.96 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 159627631
• Molecular Formula: C27H22ClF6N7O4
• Molecular Weight: 657.96 g/mol
• Exact Mass: 657.13
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC[N+]#[C-])c2=O)cc1
• InChI: InChI=1S/C23H22ClN7O2.C4F6O2/c1-27-11-12-28-22-23(33)31(19(20(24)30-22)16-5-3-2-4-6-16)14-18(32)29-13-15-7-9-17(10-8-15)21(25)26;5-3(6,7)1(11)2(12)4(8,9)10/h2-10H,11-14H2,(H3,25,26)(H,28,30)(H,29,32)
• InChIKey: MORZGFUVUZTWBZ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 164.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.96
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159627631) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCC[N+]#[C-])c2=O)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is MORZGFUVUZTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2.C4F6O2/c1-27-11-12-28-22-23(33)31(19(20(24)30-22)16-5-3-2-4-6-16)14-18(32)29-13-15-7-9-17(10-8-15)21(25)26;5-3(6,7)1(11)2(12)4(8,9)10/h2-10H,11-14H2,(H3,25,26)(H,28,30)(H,29,32);.

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 657.96 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).