6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine

C44H37BrF6N17S+ — CID 166557420

About 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine

6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine (PubChem CID 166557420) has the molecular formula C44H37BrF6N17S+ and a molecular weight of 1029.86 g/mol. Its IUPAC name is 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine
• PubChem CID: 166557420
• Molecular Formula: C44H37BrF6N17S+
• Molecular Weight: 1029.86 g/mol
• Exact Mass: 1028.22
• IUPAC Name: 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine
• SMILES: CCNc1cc(-c2c(-c3nncn3C)c[n+](CCNc3cc(-c4c(-c5nncn5C)cnn4C)cc(-c4nc5cccc(C(F)(F)F)c5s4)n3)n2C)cc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)n1
• InChI: InChI=1S/C44H37BrF6N17S/c1-6-52-32-17-23(14-30(57-32)39-59-28-11-10-27(45)34(35(28)61-39)44(49,50)51)37-25(41-63-55-21-65(41)3)19-68(67(37)5)13-12-53-33-16-22(36-24(18-56-66(36)4)40-62-54-20-64(40)2)15-31(58-33)42-60-29-9-7-8-26(38(29)69-42)43(46,47)48/h7-11,14-21H,6,12-13H2,1-5H3,(H,52,57)(H,53,58)(H,59,61)/q+1
• InChIKey: QDYYGXYVRQQMAM-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 179.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.86
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine?

The IUPAC name of 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine (CID 166557420) is 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine.

What is the SMILES notation for 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine?

The canonical SMILES for 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine is CCNc1cc(-c2c(-c3nncn3C)c[n+](CCNc3cc(-c4c(-c5nncn5C)cnn4C)cc(-c4nc5cccc(C(F)(F)F)c5s4)n3)n2C)cc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)n1.

What is the InChIKey of 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine?

The InChIKey is QDYYGXYVRQQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BrF6N17S/c1-6-52-32-17-23(14-30(57-32)39-59-28-11-10-27(45)34(35(28)61-39)44(49,50)51)37-25(41-63-55-21-65(41)3)19-68(67(37)5)13-12-53-33-16-22(36-24(18-56-66(36)4)40-62-54-20-64(40)2)15-31(58-33)42-60-29-9-7-8-26(38(29)69-42)43(46,47)48/h7-11,14-21H,6,12-13H2,1-5H3,(H,52,57)(H,53,58)(H,59,61)/q+1.

What are the key properties of 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine?

6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine has a molecular weight of 1029.86 g/mol, XLogP of 8.93, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine is sourced from PubChem (CID 166557420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).