3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide

C52H42N13OS2+ — CID 137122407

About 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (PubChem CID 137122407) has the molecular formula C52H42N13OS2+ and a molecular weight of 929.13 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137122407
• Molecular Formula: C52H42N13OS2+
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.31
• IUPAC Name: 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5c4cc(-c4cncc(NC(=O)CC(C)C)c4)c[n+]5-c4cc(C)sc4-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cnccc8C)cc67)nc45)nc23)s1
• InChI: InChI=1S/C52H41N13OS2/c1-26(2)16-43(66)56-33-18-30(21-54-23-33)32-20-37-47(51-57-39-10-6-8-34(44(39)59-51)42-13-12-28(4)67-42)62-64-52(37)65(25-32)41-17-29(5)68-48(41)35-9-7-11-40-45(35)60-50(58-40)46-36-19-31(22-55-49(36)63-61-46)38-24-53-15-14-27(38)3/h6-15,17-26H,16H2,1-5H3,(H4,55,56,57,58,59,60,61,62,63,66)/p+1
• InChIKey: KVEVUQWTRKODCO-UHFFFAOYSA-O
• XLogP: 11.69
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	5
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 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (CID 137122407) is 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2cccc3[nH]c(-c4n[nH]c5c4cc(-c4cncc(NC(=O)CC(C)C)c4)c[n+]5-c4cc(C)sc4-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cnccc8C)cc67)nc45)nc23)s1.

What is the InChIKey of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?

The InChIKey is KVEVUQWTRKODCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H41N13OS2/c1-26(2)16-43(66)56-33-18-30(21-54-23-33)32-20-37-47(51-57-39-10-6-8-34(44(39)59-51)42-13-12-28(4)67-42)62-64-52(37)65(25-32)41-17-29(5)68-48(41)35-9-7-11-40-45(35)60-50(58-40)46-36-19-31(22-55-49(36)63-61-46)38-24-53-15-14-27(38)3/h6-15,17-26H,16H2,1-5H3,(H4,55,56,57,58,59,60,61,62,63,66)/p+1.

What are the key properties of 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide?

3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide has a molecular weight of 929.13 g/mol, XLogP of 11.69, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[7-[5-methyl-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137122407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).