2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride

C18H29Cl2F2N7O5 — CID 131738690

About 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride

2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride (PubChem CID 131738690) has the molecular formula C18H29Cl2F2N7O5 and a molecular weight of 532.38 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride
• PubChem CID: 131738690
• Molecular Formula: C18H29Cl2F2N7O5
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride
• SMILES: Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC=NN.Cl.Cl.O.O
• InChI: InChI=1S/C18H23F2N7O3.2ClH.2H2O/c1-13-9-23-16(24-11-18(19,20)14-5-3-2-4-6-14)17(29)27(13)10-15(28)22-7-8-30-26-12-25-21;;;;/h2-6,9,12H,7-8,10-11,21H2,1H3,(H,22,28)(H,23,24)(H,25,26);2*1H;2*1H2
• InChIKey: YDLJAMMJMJQKSX-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 198.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride?

The IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride (CID 131738690) is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride.

What is the SMILES notation for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride?

The canonical SMILES for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride is Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC=NN.Cl.Cl.O.O.

What is the InChIKey of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride?

The InChIKey is YDLJAMMJMJQKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N7O3.2ClH.2H2O/c1-13-9-23-16(24-11-18(19,20)14-5-3-2-4-6-14)17(29)27(13)10-15(28)22-7-8-30-26-12-25-21;;;;/h2-6,9,12H,7-8,10-11,21H2,1H3,(H,22,28)(H,23,24)(H,25,26);2*1H;2*1H2.

What are the key properties of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride?

2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride has a molecular weight of 532.38 g/mol, XLogP of -0.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-(methanehydrazonoylamino)oxyethyl]acetamide;dihydrate;dihydrochloride is sourced from PubChem (CID 131738690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).