[1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid

C39H45F4N8O5+ — CID 169081369

About [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid

[1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid (PubChem CID 169081369) has the molecular formula C39H45F4N8O5+ and a molecular weight of 781.83 g/mol. Its IUPAC name is [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid.

Molecular Properties

• Compound Name: [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid
• PubChem CID: 169081369
• Molecular Formula: C39H45F4N8O5+
• Molecular Weight: 781.83 g/mol
• Exact Mass: 781.34
• IUPAC Name: [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)N(CC2CC[N+](C)(CC3CNC3)C2)C(=O)O)CC1
• InChI: InChI=1S/C39H44F4N8O5/c1-3-25-16-27(47-34-35-46-19-30(49(35)14-11-45-34)29-6-7-31(56-38(42)43)33(41)32(29)40)4-5-28(25)37(53)48-12-8-26(9-13-48)36(52)50(39(54)55)20-23-10-15-51(2,21-23)22-24-17-44-18-24/h4-7,11,14,16,19,23-24,26,38,44H,3,8-10,12-13,15,17-18,20-22H2,1-2H3,(H-,45,47,53,54,55)/p+1
• InChIKey: DMYWQCJRWWQBJA-UHFFFAOYSA-O
• XLogP: 5.63
• TPSA: 141.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.83
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
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 [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid?

The IUPAC name of [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid (CID 169081369) is [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid.

What is the SMILES notation for [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid?

The canonical SMILES for [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)N(CC2CC[N+](C)(CC3CNC3)C2)C(=O)O)CC1.

What is the InChIKey of [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid?

The InChIKey is DMYWQCJRWWQBJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H44F4N8O5/c1-3-25-16-27(47-34-35-46-19-30(49(35)14-11-45-34)29-6-7-31(56-38(42)43)33(41)32(29)40)4-5-28(25)37(53)48-12-8-26(9-13-48)36(52)50(39(54)55)20-23-10-15-51(2,21-23)22-24-17-44-18-24/h4-7,11,14,16,19,23-24,26,38,44H,3,8-10,12-13,15,17-18,20-22H2,1-2H3,(H-,45,47,53,54,55)/p+1.

What are the key properties of [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid?

[1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid has a molecular weight of 781.83 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid is sourced from PubChem (CID 169081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).