1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone

C41H27FN9O4S+ — CID 91159356

About 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 91159356) has the molecular formula C41H27FN9O4S+ and a molecular weight of 760.79 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone
• PubChem CID: 91159356
• Molecular Formula: C41H27FN9O4S+
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.19
• IUPAC Name: 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone
• SMILES: COc1cc(-c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cc[n+]1-c1cncc(Oc2ccc(Nc3nc4cc(F)ccc4s3)cc2)n1
• InChI: InChI=1S/C41H26FN9O4S/c1-53-36-20-25(37-40(45-18-17-44-37)55-29-11-6-24(7-12-29)38(52)39-47-30-4-2-3-5-31(30)48-39)16-19-51(36)34-22-43-23-35(50-34)54-28-13-9-27(10-14-28)46-41-49-32-21-26(42)8-15-33(32)56-41/h2-23H,1H3,(H-,46,47,48,49,52)/p+1
• InChIKey: MLQRYSNIVYPCFH-UHFFFAOYSA-O
• XLogP: 8.40
• TPSA: 153.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone?

The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 91159356) is 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone.

What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone?

The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone is COc1cc(-c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cc[n+]1-c1cncc(Oc2ccc(Nc3nc4cc(F)ccc4s3)cc2)n1.

What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone?

The InChIKey is MLQRYSNIVYPCFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H26FN9O4S/c1-53-36-20-25(37-40(45-18-17-44-37)55-29-11-6-24(7-12-29)38(52)39-47-30-4-2-3-5-31(30)48-39)16-19-51(36)34-22-43-23-35(50-34)54-28-13-9-27(10-14-28)46-41-49-32-21-26(42)8-15-33(32)56-41/h2-23H,1H3,(H-,46,47,48,49,52)/p+1.

What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone?

1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 760.79 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 91159356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).