tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate

C38H48F2N7O4+ — CID 162384294

About tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 162384294) has the molecular formula C38H48F2N7O4+ and a molecular weight of 704.84 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 162384294
• Molecular Formula: C38H48F2N7O4+
• Molecular Weight: 704.84 g/mol
• Exact Mass: 704.37
• IUPAC Name: tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C38H47F2N7O4/c1-7-26-18-27(44-34-35-42-20-30(46(35)15-14-41-34)29-10-11-31(50-6)33(40)32(29)39)8-9-28(26)36(48)43-19-24-12-16-47(5,17-13-24)23-25-21-45(22-25)37(49)51-38(2,3)4/h8-11,14-15,18,20,24-25H,7,12-13,16-17,19,21-23H2,1-6H3,(H-,41,43,44,48)/p+1
• InChIKey: WKMRPVIWDVJOBG-UHFFFAOYSA-O
• XLogP: 6.44
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.84
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate (CID 162384294) is tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CN(C(=O)OC(C)(C)C)C2)CC1.

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

The InChIKey is WKMRPVIWDVJOBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H47F2N7O4/c1-7-26-18-27(44-34-35-42-20-30(46(35)15-14-41-34)29-10-11-31(50-6)33(40)32(29)39)8-9-28(26)36(48)43-19-24-12-16-47(5,17-13-24)23-25-21-45(22-25)37(49)51-38(2,3)4/h8-11,14-15,18,20,24-25H,7,12-13,16-17,19,21-23H2,1-6H3,(H-,41,43,44,48)/p+1.

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

tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 704.84 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-methylpiperidin-1-ium-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 162384294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).