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

C50H38N13OS2+ — CID 137172708

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

3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (PubChem CID 137172708) has the molecular formula C50H38N13OS2+ and a molecular weight of 901.08 g/mol. Its IUPAC name is 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137172708
• Molecular Formula: C50H38N13OS2+
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.28
• IUPAC Name: 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5cscc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c65)cccc4[nH]3)c2c1
• InChI: InChI=1S/C50H37N13OS2/c1-26(2)14-42(64)54-32-15-29(18-52-20-32)31-17-36-46(49-55-39-8-4-6-33(43(39)57-49)28-11-13-65-23-28)60-62-50(36)63(22-31)41-25-66-24-38(41)34-7-5-9-40-44(34)58-48(56-40)45-35-16-30(19-53-47(35)61-59-45)37-21-51-12-10-27(37)3/h4-13,15-26H,14H2,1-3H3,(H4,53,54,55,56,57,58,59,60,61,64)/p+1
• InChIKey: QZDYIGGMLSCZCH-UHFFFAOYSA-O
• XLogP: 11.07
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	11.07
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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide (CID 137172708) is 3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5cscc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c(-c9ccsc9)cccc8[nH]7)n[nH]c65)cccc4[nH]3)c2c1.

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

The InChIKey is QZDYIGGMLSCZCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H37N13OS2/c1-26(2)14-42(64)54-32-15-29(18-52-20-32)31-17-36-46(49-55-39-8-4-6-33(43(39)57-49)28-11-13-65-23-28)60-62-50(36)63(22-31)41-25-66-24-38(41)34-7-5-9-40-44(34)58-48(56-40)45-35-16-30(19-53-47(35)61-59-45)37-21-51-12-10-27(37)3/h4-13,15-26H,14H2,1-3H3,(H4,53,54,55,56,57,58,59,60,61,64)/p+1.

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

3-methyl-N-[5-[7-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide has a molecular weight of 901.08 g/mol, XLogP of 11.07, 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-[4-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137172708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).