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

C76H86F14N16O10 — CID 162384321

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

bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) (PubChem CID 162384321) has the molecular formula C76H86F14N16O10 and a molecular weight of 1649.60 g/mol. Its IUPAC name is bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 162384321
• Molecular Formula: C76H86F14N16O10
• Molecular Weight: 1649.60 g/mol
• Exact Mass: 1648.65
• IUPAC Name: bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-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)NCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)C1CC[N+](C)(CC2CCNC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C36H42F4N8O3.2C2HF3O2/c2*1-3-23-18-25(46-32-33-45-20-28(47(33)15-14-42-32)27-6-7-29(51-36(39)40)31(38)30(27)37)4-5-26(23)35(50)44-13-12-43-34(49)24-9-16-48(2,17-10-24)21-22-8-11-41-19-22;2*3-2(4,5)1(6)7/h2*4-7,14-15,18,20,22,24,36,41H,3,8-13,16-17,19,21H2,1-2H3,(H2-,42,43,44,46,49,50);2*(H,6,7)
• InChIKey: ZKOYXCMEDGLROT-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 323.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.60
LogP ≤ 5	8.39
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-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) (CID 162384321) is bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate).

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

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

The InChIKey is ZKOYXCMEDGLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H42F4N8O3.2C2HF3O2/c2*1-3-23-18-25(46-32-33-45-20-28(47(33)15-14-42-32)27-6-7-29(51-36(39)40)31(38)30(27)37)4-5-26(23)35(50)44-13-12-43-34(49)24-9-16-48(2,17-10-24)21-22-8-11-41-19-22;2*3-2(4,5)1(6)7/h2*4-7,14-15,18,20,22,24,36,41H,3,8-13,16-17,19,21H2,1-2H3,(H2-,42,43,44,46,49,50);2*(H,6,7).

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

bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1649.60 g/mol, XLogP of 8.39, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162384321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).