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]propanamide

C50H38N13OS2+ — CID 137148374

About 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]propanamide

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]propanamide (PubChem CID 137148374) has the molecular formula C50H38N13OS2+ and a molecular weight of 901.08 g/mol. Its IUPAC name is 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]propanamide.

Molecular Properties

• Compound Name: 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]propanamide
• PubChem CID: 137148374
• Molecular Formula: C50H38N13OS2+
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.28
• IUPAC Name: 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]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(C)s6)cccc5[nH]4)n[nH]c3[n+](-c3cc(C)sc3-c3cccc4[nH]c(-c5n[nH]c6ncc(-c7cnccc7C)cc56)nc34)c2)c1
• InChI: InChI=1S/C50H37N13OS2/c1-5-41(64)54-31-17-28(20-52-22-31)30-19-35-45(49-55-37-10-6-8-32(42(37)57-49)40-13-12-26(3)65-40)60-62-50(35)63(24-30)39-16-27(4)66-46(39)33-9-7-11-38-43(33)58-48(56-38)44-34-18-29(21-53-47(34)61-59-44)36-23-51-15-14-25(36)2/h6-24H,5H2,1-4H3,(H4,53,54,55,56,57,58,59,60,61,64)/p+1
• InChIKey: PGJYLXHGMSDGBK-UHFFFAOYSA-O
• XLogP: 11.05
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	11.05
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 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]propanamide?

The IUPAC name of 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]propanamide (CID 137148374) is 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]propanamide.

What is the SMILES notation for 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]propanamide?

The canonical SMILES for 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]propanamide is CCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(C)s6)cccc5[nH]4)n[nH]c3[n+](-c3cc(C)sc3-c3cccc4[nH]c(-c5n[nH]c6ncc(-c7cnccc7C)cc56)nc34)c2)c1.

What is the InChIKey of 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]propanamide?

The InChIKey is PGJYLXHGMSDGBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H37N13OS2/c1-5-41(64)54-31-17-28(20-52-22-31)30-19-35-45(49-55-37-10-6-8-32(42(37)57-49)40-13-12-26(3)65-40)60-62-50(35)63(24-30)39-16-27(4)66-46(39)33-9-7-11-38-43(33)58-48(56-38)44-34-18-29(21-53-47(34)61-59-44)36-23-51-15-14-25(36)2/h6-24H,5H2,1-4H3,(H4,53,54,55,56,57,58,59,60,61,64)/p+1.

What are the key properties of 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]propanamide?

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]propanamide has a molecular weight of 901.08 g/mol, XLogP of 11.05, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]propanamide is sourced from PubChem (CID 137148374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).