bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)

C78H90F14N16O10 — CID 162384739

About bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)

bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) (PubChem CID 162384739) has the molecular formula C78H90F14N16O10 and a molecular weight of 1677.65 g/mol. Its IUPAC name is bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 162384739
• Molecular Formula: C78H90F14N16O10
• Molecular Weight: 1677.65 g/mol
• Exact Mass: 1676.68
• IUPAC Name: bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C37H44F4N8O3.2C2HF3O2/c2*1-3-24-19-26(47-33-34-46-21-29(48(34)16-15-43-33)28-7-8-30(52-37(40)41)32(39)31(28)38)5-6-27(24)36(51)45-13-4-12-44-35(50)25-10-17-49(2,18-11-25)22-23-9-14-42-20-23;2*3-2(4,5)1(6)7/h2*5-8,15-16,19,21,23,25,37,42H,3-4,9-14,17-18,20,22H2,1-2H3,(H2-,43,44,45,47,50,51);2*(H,6,7)
• InChIKey: MLPGWUWRRFJDHI-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 323.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.65
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) (CID 162384739) is bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is MLPGWUWRRFJDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H44F4N8O3.2C2HF3O2/c2*1-3-24-19-26(47-33-34-46-21-29(48(34)16-15-43-33)28-7-8-30(52-37(40)41)32(39)31(28)38)5-6-27(24)36(51)45-13-4-12-44-35(50)25-10-17-49(2,18-11-25)22-23-9-14-42-20-23;2*3-2(4,5)1(6)7/h2*5-8,15-16,19,21,23,25,37,42H,3-4,9-14,17-18,20,22H2,1-2H3,(H2-,43,44,45,47,50,51);2*(H,6,7).

What are the key properties of bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)?

bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1677.65 g/mol, XLogP of 9.17, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162384739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).