N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide

C47H48F3N16O6S+ — CID 123605842

About N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide

N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide (PubChem CID 123605842) has the molecular formula C47H48F3N16O6S+ and a molecular weight of 1022.07 g/mol. Its IUPAC name is N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide
• PubChem CID: 123605842
• Molecular Formula: C47H48F3N16O6S+
• Molecular Weight: 1022.07 g/mol
• Exact Mass: 1021.36
• IUPAC Name: N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide
• SMILES: CNCCN(c1ccc2c(nc(-c3cnn(C)c3)c[n+]2CN(C)S(=O)(=O)n2ccnc2CN(c2ccc3ncc(-c4cnn(C)c4)nc3n2)c2cc(OC)cc(OC)c2F)n1)c1c(F)c(OC)cc(OC)c1F
• InChI: InChI=1S/C47H48F3N16O6S/c1-51-13-15-64(45-43(49)37(71-7)19-38(72-8)44(45)50)39-12-10-34-47(59-39)57-33(29-21-55-61(3)24-29)25-63(34)27-62(4)73(67,68)66-16-14-52-41(66)26-65(35-17-30(69-5)18-36(70-6)42(35)48)40-11-9-31-46(58-40)56-32(22-53-31)28-20-54-60(2)23-28/h9-12,14,16-25,51H,13,15,26-27H2,1-8H3/q+1
• InChIKey: IDPGUEHKAZWGRJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 214.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.07
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide?

The IUPAC name of N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide (CID 123605842) is N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide.

What is the SMILES notation for N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide?

The canonical SMILES for N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide is CNCCN(c1ccc2c(nc(-c3cnn(C)c3)c[n+]2CN(C)S(=O)(=O)n2ccnc2CN(c2ccc3ncc(-c4cnn(C)c4)nc3n2)c2cc(OC)cc(OC)c2F)n1)c1c(F)c(OC)cc(OC)c1F.

What is the InChIKey of N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide?

The InChIKey is IDPGUEHKAZWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F3N16O6S/c1-51-13-15-64(45-43(49)37(71-7)19-38(72-8)44(45)50)39-12-10-34-47(59-39)57-33(29-21-55-61(3)24-29)25-63(34)27-62(4)73(67,68)66-16-14-52-41(66)26-65(35-17-30(69-5)18-36(70-6)42(35)48)40-11-9-31-46(58-40)56-32(22-53-31)28-20-54-60(2)23-28/h9-12,14,16-25,51H,13,15,26-27H2,1-8H3/q+1.

What are the key properties of N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide?

N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide has a molecular weight of 1022.07 g/mol, XLogP of 5.08, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2,6-difluoro-3,5-dimethoxy-N-[2-(methylamino)ethyl]anilino]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-1-ium-1-yl]methyl]-2-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N-methylimidazole-1-sulfonamide is sourced from PubChem (CID 123605842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).