N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C38H44F8N7O6+ — CID 162384665

About N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 162384665) has the molecular formula C38H44F8N7O6+ and a molecular weight of 846.80 g/mol. Its IUPAC name is N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 162384665
• Molecular Formula: C38H44F8N7O6+
• Molecular Weight: 846.80 g/mol
• Exact Mass: 846.32
• IUPAC Name: N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CNC2)CC1.COC(=O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H39F2N7O2.C3H3F3O2.C2HF3O2/c1-4-23-15-24(5-6-25(23)33(43)39-18-21-9-13-42(2,14-10-21)20-22-16-36-17-22)40-31-32-38-19-27(41(32)12-11-37-31)26-7-8-28(44-3)30(35)29(26)34;1-8-2(7)3(4,5)6;3-2(4,5)1(6)7/h5-8,11-12,15,19,21-22,36H,4,9-10,13-14,16-18,20H2,1-3H3,(H-,37,39,40,43);1H3;(H,6,7)/p+1
• InChIKey: NTBHCINKJUZDQB-UHFFFAOYSA-O
• XLogP: 6.15
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.80
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 162384665) is N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1CC[N+](C)(CC2CNC2)CC1.COC(=O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is NTBHCINKJUZDQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39F2N7O2.C3H3F3O2.C2HF3O2/c1-4-23-15-24(5-6-25(23)33(43)39-18-21-9-13-42(2,14-10-21)20-22-16-36-17-22)40-31-32-38-19-27(41(32)12-11-37-31)26-7-8-28(44-3)30(35)29(26)34;1-8-2(7)3(4,5)6;3-2(4,5)1(6)7/h5-8,11-12,15,19,21-22,36H,4,9-10,13-14,16-18,20H2,1-3H3,(H-,37,39,40,43);1H3;(H,6,7)/p+1.

What are the key properties of N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 846.80 g/mol, XLogP of 6.15, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]methyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162384665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).