bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate

C34H37F5N6O8 — CID 162384221

About bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate

bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate (PubChem CID 162384221) has the molecular formula C34H37F5N6O8 and a molecular weight of 752.69 g/mol. Its IUPAC name is bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate
• PubChem CID: 162384221
• Molecular Formula: C34H37F5N6O8
• Molecular Weight: 752.69 g/mol
• Exact Mass: 752.26
• IUPAC Name: bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCCC[N+](C)(CC(=O)O)CC(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H36F2N6O6.C2HF3O2/c1-4-20-16-21(8-9-22(20)32(45)36-12-6-5-7-15-40(2,18-26(41)42)19-27(43)44)38-30-31-37-17-24(39(31)14-13-35-30)23-10-11-25(46-3)29(34)28(23)33;3-2(4,5)1(6)7/h8-11,13-14,16-17H,4-7,12,15,18-19H2,1-3H3,(H3-,35,36,38,41,42,43,44,45);(H,6,7)
• InChIKey: UPYWSULIFDGANK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 195.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate?

The IUPAC name of bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate (CID 162384221) is bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCCC[N+](C)(CC(=O)O)CC(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate?

The InChIKey is UPYWSULIFDGANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O6.C2HF3O2/c1-4-20-16-21(8-9-22(20)32(45)36-12-6-5-7-15-40(2,18-26(41)42)19-27(43)44)38-30-31-37-17-24(39(31)14-13-35-30)23-10-11-25(46-3)29(34)28(23)33;3-2(4,5)1(6)7/h8-11,13-14,16-17H,4-7,12,15,18-19H2,1-3H3,(H3-,35,36,38,41,42,43,44,45);(H,6,7).

What are the key properties of bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate?

bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate has a molecular weight of 752.69 g/mol, XLogP of 3.80, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carboxymethyl)-[5-[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]pentyl]-methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162384221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).