1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one

C48H46F3N16O5+ — CID 123349273

About 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one

1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one (PubChem CID 123349273) has the molecular formula C48H46F3N16O5+ and a molecular weight of 984.00 g/mol. Its IUPAC name is 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one
• PubChem CID: 123349273
• Molecular Formula: C48H46F3N16O5+
• Molecular Weight: 984.00 g/mol
• Exact Mass: 983.38
• IUPAC Name: 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one
• SMILES: COc1cc(OCn2cc(-c3cnc4cc/c(=N\c5c(F)c(OC)cc(OC)c5F)n(CCCN5CCCC5=O)c4n3)c[n+]2C)c(F)c(N(Cc2ncn[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
• InChI: InChI=1S/C48H46F3N16O5/c1-62-22-28(19-56-62)33-20-52-31-9-11-41(60-47(31)57-33)67(25-39-54-26-55-61-39)35-16-30(69-3)17-38(43(35)49)72-27-65-24-29(23-63(65)2)34-21-53-32-10-12-40(59-46-44(50)36(70-4)18-37(71-5)45(46)51)66(48(32)58-34)15-7-14-64-13-6-8-42(64)68/h9-12,16-24,26H,6-8,13-15,25,27H2,1-5H3,(H,54,55,61)/q+1/b59-40+
• InChIKey: XYJJXQCLLPOFBD-UQQFSZDTSA-N
• XLogP: 5.64
• TPSA: 210.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.00
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one (CID 123349273) is 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one is COc1cc(OCn2cc(-c3cnc4cc/c(=N\c5c(F)c(OC)cc(OC)c5F)n(CCCN5CCCC5=O)c4n3)c[n+]2C)c(F)c(N(Cc2ncn[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1.

What is the InChIKey of 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one?

The InChIKey is XYJJXQCLLPOFBD-UQQFSZDTSA-N. The full InChI is InChI=1S/C48H46F3N16O5/c1-62-22-28(19-56-62)33-20-52-31-9-11-41(60-47(31)57-33)67(25-39-54-26-55-61-39)35-16-30(69-3)17-38(43(35)49)72-27-65-24-29(23-63(65)2)34-21-53-32-10-12-40(59-46-44(50)36(70-4)18-37(71-5)45(46)51)66(48(32)58-34)15-7-14-64-13-6-8-42(64)68/h9-12,16-24,26H,6-8,13-15,25,27H2,1-5H3,(H,54,55,61)/q+1/b59-40+.

What are the key properties of 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one?

1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one has a molecular weight of 984.00 g/mol, XLogP of 5.64, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-[1-[[2-fluoro-5-methoxy-3-[[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-(1H-1,2,4-triazol-5-ylmethyl)amino]phenoxy]methyl]-2-methylpyrazol-2-ium-4-yl]pyrido[2,3-b]pyrazin-5-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 123349273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).