tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate

C39H47F4N8O5+ — CID 162384651

About tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 162384651) has the molecular formula C39H47F4N8O5+ and a molecular weight of 783.85 g/mol. Its IUPAC name is tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 162384651
• Molecular Formula: C39H47F4N8O5+
• Molecular Weight: 783.85 g/mol
• Exact Mass: 783.36
• IUPAC Name: tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCC(=O)N1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C39H46F4N8O5/c1-6-25-19-26(47-34-35-46-20-29(50(35)14-13-44-34)28-9-10-30(55-37(42)43)33(41)32(28)40)7-8-27(25)36(53)45-12-11-31(52)48-15-17-51(5,18-16-48)23-24-21-49(22-24)38(54)56-39(2,3)4/h7-10,13-14,19-20,24,37H,6,11-12,15-18,21-23H2,1-5H3,(H-,44,45,47,53)/p+1
• InChIKey: QUTOUEMPOUZDAY-UHFFFAOYSA-O
• XLogP: 5.86
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.85
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate (CID 162384651) is tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCC(=O)N1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1.

What is the InChIKey of tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is QUTOUEMPOUZDAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46F4N8O5/c1-6-25-19-26(47-34-35-46-20-29(50(35)14-13-44-34)28-9-10-30(55-37(42)43)33(41)32(28)40)7-8-27(25)36(53)45-12-11-31(52)48-15-17-51(5,18-16-48)23-24-21-49(22-24)38(54)56-39(2,3)4/h7-10,13-14,19-20,24,37H,6,11-12,15-18,21-23H2,1-5H3,(H-,44,45,47,53)/p+1.

What are the key properties of tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 783.85 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propanoyl]-1-methylpiperazin-1-ium-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 162384651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).