5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine

C46H31F2N14S2+ — CID 137108100

About 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine

5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine (PubChem CID 137108100) has the molecular formula C46H31F2N14S2+ and a molecular weight of 881.98 g/mol. Its IUPAC name is 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine
• PubChem CID: 137108100
• Molecular Formula: C46H31F2N14S2+
• Molecular Weight: 881.98 g/mol
• Exact Mass: 881.23
• IUPAC Name: 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine
• SMILES: CN(C)c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6sc(F)cc6-[n+]6cc(-c7cncc(N)c7)cc7c(-c8nc9c(-c%10ccc(F)s%10)cccc9[nH]8)n[nH]c76)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C46H30F2N14S2/c1-61(2)27-12-23(17-51-20-27)24-13-30-40(57-59-43(30)52-18-24)44-54-33-8-4-6-29(39(33)56-44)42-34(15-37(48)64-42)62-21-25(22-11-26(49)19-50-16-22)14-31-41(58-60-46(31)62)45-53-32-7-3-5-28(38(32)55-45)35-9-10-36(47)63-35/h3-21H,49H2,1-2H3,(H3,52,53,54,55,56,57,58,59)/p+1
• InChIKey: AQXDEXBXOCGKFV-UHFFFAOYSA-O
• XLogP: 9.70
• TPSA: 186.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.98
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine?

The IUPAC name of 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine (CID 137108100) is 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine.

What is the SMILES notation for 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine?

The canonical SMILES for 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine is CN(C)c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6sc(F)cc6-[n+]6cc(-c7cncc(N)c7)cc7c(-c8nc9c(-c%10ccc(F)s%10)cccc9[nH]8)n[nH]c76)cccc5[nH]4)c3c2)c1.

What is the InChIKey of 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine?

The InChIKey is AQXDEXBXOCGKFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H30F2N14S2/c1-61(2)27-12-23(17-51-20-27)24-13-30-40(57-59-43(30)52-18-24)44-54-33-8-4-6-29(39(33)56-44)42-34(15-37(48)64-42)62-21-25(22-11-26(49)19-50-16-22)14-31-41(58-60-46(31)62)45-53-32-7-3-5-28(38(32)55-45)35-9-10-36(47)63-35/h3-21H,49H2,1-2H3,(H3,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine?

5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine has a molecular weight of 881.98 g/mol, XLogP of 9.70, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine is sourced from PubChem (CID 137108100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).