bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate

C79H91F11N16O10 — CID 162384416

About bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate

bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate (PubChem CID 162384416) has the molecular formula C79H91F11N16O10 and a molecular weight of 1633.68 g/mol. Its IUPAC name is bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate.

Molecular Properties

• Compound Name: bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate
• PubChem CID: 162384416
• Molecular Formula: C79H91F11N16O10
• Molecular Weight: 1633.68 g/mol
• Exact Mass: 1632.69
• IUPAC Name: bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)NCC2CC[N+](C)(CC3CNC3)C2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)NCC2CC[N+](C)(CC3CNC3)C2)CC1.O=C([O-])C(F)(F)F.O=C[O-]
• InChI: InChI=1S/2C38H44F4N8O3.C2HF3O2.CH2O2/c2*1-3-25-16-27(47-34-35-45-20-30(49(35)14-11-44-34)29-6-7-31(53-38(41)42)33(40)32(29)39)4-5-28(25)37(52)48-12-8-26(9-13-48)36(51)46-19-23-10-15-50(2,21-23)22-24-17-43-18-24;3-2(4,5)1(6)7;2-1-3/h2*4-7,11,14,16,20,23-24,26,38,43H,3,8-10,12-13,15,17-19,21-22H2,1-2H3,(H-,44,46,47,51,52);(H,6,7);1H,(H,2,3)
• InChIKey: BBHKIUZQKNZUFX-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 306.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate?

The IUPAC name of bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate (CID 162384416) is bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate.

What is the SMILES notation for bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate?

The canonical SMILES for bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)NCC2CC[N+](C)(CC3CNC3)C2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N1CCC(C(=O)NCC2CC[N+](C)(CC3CNC3)C2)CC1.O=C([O-])C(F)(F)F.O=C[O-].

What is the InChIKey of bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate?

The InChIKey is BBHKIUZQKNZUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H44F4N8O3.C2HF3O2.CH2O2/c2*1-3-25-16-27(47-34-35-45-20-30(49(35)14-11-44-34)29-6-7-31(53-38(41)42)33(40)32(29)39)4-5-28(25)37(52)48-12-8-26(9-13-48)36(51)46-19-23-10-15-50(2,21-23)22-24-17-43-18-24;3-2(4,5)1(6)7;2-1-3/h2*4-7,11,14,16,20,23-24,26,38,43H,3,8-10,12-13,15,17-19,21-22H2,1-2H3,(H-,44,46,47,51,52);(H,6,7);1H,(H,2,3).

What are the key properties of bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate?

bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate has a molecular weight of 1633.68 g/mol, XLogP of 8.14, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[[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-carboxamide);2,2,2-trifluoroacetate;formate is sourced from PubChem (CID 162384416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).