bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)

C76H90F10N16O10 — CID 162384290

About bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)

bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate) (PubChem CID 162384290) has the molecular formula C76H90F10N16O10 and a molecular weight of 1577.64 g/mol. Its IUPAC name is bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 162384290
• Molecular Formula: C76H90F10N16O10
• Molecular Weight: 1577.64 g/mol
• Exact Mass: 1576.69
• IUPAC Name: bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC(=O)NCC2CCNC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC(=O)NCC2CCNC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C36H44F2N8O3.2C2HF3O2/c2*1-4-25-17-26(44-34-35-42-21-29(45(35)14-13-40-34)28-7-8-30(49-3)33(38)32(28)37)5-6-27(25)36(48)43-19-23-10-15-46(2,16-11-23)22-31(47)41-20-24-9-12-39-18-24;2*3-2(4,5)1(6)7/h2*5-8,13-14,17,21,23-24,39H,4,9-12,15-16,18-20,22H2,1-3H3,(H2-,40,41,43,44,47,48);2*(H,6,7)
• InChIKey: GSYYLPYLCDTXGC-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 323.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.64
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate) (CID 162384290) is bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate) is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC(=O)NCC2CCNC2)CC1.CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC(=O)NCC2CCNC2)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is GSYYLPYLCDTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H44F2N8O3.2C2HF3O2/c2*1-4-25-17-26(44-34-35-42-21-29(45(35)14-13-40-34)28-7-8-30(49-3)33(38)32(28)37)5-6-27(25)36(48)43-19-23-10-15-46(2,16-11-23)22-31(47)41-20-24-9-12-39-18-24;2*3-2(4,5)1(6)7/h2*5-8,13-14,17,21,23-24,39H,4,9-12,15-16,18-20,22H2,1-3H3,(H2-,40,41,43,44,47,48);2*(H,6,7).

What are the key properties of bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)?

bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1577.64 g/mol, XLogP of 7.20, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).