2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid

C49H48FN10O4+ — CID 123435901

About 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid

2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (PubChem CID 123435901) has the molecular formula C49H48FN10O4+ and a molecular weight of 859.99 g/mol. Its IUPAC name is 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
• PubChem CID: 123435901
• Molecular Formula: C49H48FN10O4+
• Molecular Weight: 859.99 g/mol
• Exact Mass: 859.38
• IUPAC Name: 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
• SMILES: Cc1cc(-c2ccc(OC3CCC(C)CC3)nc2)ncc1-c1nc2c(-[n+]3c(C)ccc4[nH]c(-c5cnc(-c6ccc(OC7CCC(CC(=O)O)CC7)nc6)cn5)nc43)c(F)ccc2[nH]1
• InChI: InChI=1S/C49H47FN10O4/c1-27-4-11-33(12-5-27)63-42-18-9-31(22-54-42)39-20-28(2)35(24-51-39)47-56-37-17-15-36(50)46(45(37)58-47)60-29(3)6-16-38-49(60)59-48(57-38)41-26-52-40(25-53-41)32-10-19-43(55-23-32)64-34-13-7-30(8-14-34)21-44(61)62/h6,9-10,15-20,22-27,30,33-34H,4-5,7-8,11-14,21H2,1-3H3,(H2,56,58,61,62)/p+1
• InChIKey: MNAFFRCRNLECPW-UHFFFAOYSA-O
• XLogP: 9.48
• TPSA: 181.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.99
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (CID 123435901) is 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is Cc1cc(-c2ccc(OC3CCC(C)CC3)nc2)ncc1-c1nc2c(-[n+]3c(C)ccc4[nH]c(-c5cnc(-c6ccc(OC7CCC(CC(=O)O)CC7)nc6)cn5)nc43)c(F)ccc2[nH]1.

What is the InChIKey of 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?

The InChIKey is MNAFFRCRNLECPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H47FN10O4/c1-27-4-11-33(12-5-27)63-42-18-9-31(22-54-42)39-20-28(2)35(24-51-39)47-56-37-17-15-36(50)46(45(37)58-47)60-29(3)6-16-38-49(60)59-48(57-38)41-26-52-40(25-53-41)32-10-19-43(55-23-32)64-34-13-7-30(8-14-34)21-44(61)62/h6,9-10,15-20,22-27,30,33-34H,4-5,7-8,11-14,21H2,1-3H3,(H2,56,58,61,62)/p+1.

What are the key properties of 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?

2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid has a molecular weight of 859.99 g/mol, XLogP of 9.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[5-[4-[5-fluoro-2-[4-methyl-6-[6-(4-methylcyclohexyl)oxy-3-pyridinyl]-3-pyridinyl]-1H-benzimidazol-4-yl]-5-methyl-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]pyrazin-2-yl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is sourced from PubChem (CID 123435901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).