N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide

C56H39F2N14OS2+ — CID 137029757

About N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (PubChem CID 137029757) has the molecular formula C56H39F2N14OS2+ and a molecular weight of 1026.15 g/mol. Its IUPAC name is N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137029757
• Molecular Formula: C56H39F2N14OS2+
• Molecular Weight: 1026.15 g/mol
• Exact Mass: 1025.28
• IUPAC Name: N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3[n+](-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)sc3F)c2)c1)c1ccccc1
• InChI: InChI=1S/C56H38F2N14OS2/c57-46-15-14-44(74-46)37-10-6-12-41-47(37)65-54(64-41)50-40-21-35(33-19-36(27-60-25-33)62-56(73)31-8-2-1-3-9-31)29-72(55(40)70-68-50)43-22-45(75-51(43)58)38-11-7-13-42-48(38)66-53(63-42)49-39-20-34(26-61-52(39)69-67-49)32-18-30(23-59-24-32)28-71-16-4-5-17-71/h1-3,6-15,18-27,29H,4-5,16-17,28H2,(H4,61,62,63,64,65,66,67,68,69,73)/p+1
• InChIKey: NGDMSZGDMCVBMO-UHFFFAOYSA-O
• XLogP: 11.90
• TPSA: 189.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.15
LogP ≤ 5	11.90
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 N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (CID 137029757) is N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3[n+](-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)sc3F)c2)c1)c1ccccc1.

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

The InChIKey is NGDMSZGDMCVBMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H38F2N14OS2/c57-46-15-14-44(74-46)37-10-6-12-41-47(37)65-54(64-41)50-40-21-35(33-19-36(27-60-25-33)62-56(73)31-8-2-1-3-9-31)29-72(55(40)70-68-50)43-22-45(75-51(43)58)38-11-7-13-42-48(38)66-53(63-42)49-39-20-34(26-61-52(39)69-67-49)32-18-30(23-59-24-32)28-71-16-4-5-17-71/h1-3,6-15,18-27,29H,4-5,16-17,28H2,(H4,61,62,63,64,65,66,67,68,69,73)/p+1.

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

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1026.15 g/mol, XLogP of 11.90, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137029757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).