N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride

C22H25Cl3F2N6O3 — CID 173254035

About N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride

N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride (PubChem CID 173254035) has the molecular formula C22H25Cl3F2N6O3 and a molecular weight of 565.84 g/mol. Its IUPAC name is N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
• PubChem CID: 173254035
• Molecular Formula: C22H25Cl3F2N6O3
• Molecular Weight: 565.84 g/mol
• Exact Mass: 564.10
• IUPAC Name: N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride
• SMILES: Cl.Cl.NCCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
• InChI: InChI=1S/C22H23ClF2N6O3.2ClH/c23-18-12-28-20(29-14-22(24,25)17-7-3-4-10-31(17)34)21(33)30(18)13-19(32)27-11-16-6-2-1-5-15(16)8-9-26;;/h1-7,10,12H,8-9,11,13-14,26H2,(H,27,32)(H,28,29);2*1H
• InChIKey: VFGRXXIBQXDLFE-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The IUPAC name of N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride (CID 173254035) is N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride.

What is the SMILES notation for N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The canonical SMILES for N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride is Cl.Cl.NCCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O.

What is the InChIKey of N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

The InChIKey is VFGRXXIBQXDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N6O3.2ClH/c23-18-12-28-20(29-14-22(24,25)17-7-3-4-10-31(17)34)21(33)30(18)13-19(32)27-11-16-6-2-1-5-15(16)8-9-26;;/h1-7,10,12H,8-9,11,13-14,26H2,(H,27,32)(H,28,29);2*1H.

What are the key properties of N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride?

N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride has a molecular weight of 565.84 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-aminoethyl)phenyl]methyl]-2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 173254035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).