N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C48H37F2N16OS2+ — CID 137143346

About N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137143346) has the molecular formula C48H37F2N16OS2+ and a molecular weight of 956.06 g/mol. Its IUPAC name is N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137143346
• Molecular Formula: C48H37F2N16OS2+
• Molecular Weight: 956.06 g/mol
• Exact Mass: 955.27
• IUPAC Name: N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: Cc1[nH]c(-c2n[nH]c3ncc(-c4cncnc4)cc23)nc1C(=CN)c1sc(F)cc1-[n+]1cc(-c2cncc(NC(=O)C3CCCCC3)c2)cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c21
• InChI: InChI=1S/C48H36F2N16OS2/c1-23-39(60-45(57-23)41-30-10-26(17-56-44(30)64-62-41)28-15-54-22-55-16-28)32(13-51)43-35(12-38(50)69-43)66-21-27(25-9-29(18-52-14-25)58-48(67)24-5-3-2-4-6-24)11-31-42(63-65-47(31)66)46-59-34-20-53-19-33(40(34)61-46)36-7-8-37(49)68-36/h7-22,24H,2-6H2,1H3,(H6,51,53,56,57,58,59,60,61,62,63,64,67)/p+1
• InChIKey: DBGDJPDMZPVKKV-UHFFFAOYSA-O
• XLogP: 9.20
• TPSA: 238.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.06
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137143346) is N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1[nH]c(-c2n[nH]c3ncc(-c4cncnc4)cc23)nc1C(=CN)c1sc(F)cc1-[n+]1cc(-c2cncc(NC(=O)C3CCCCC3)c2)cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c21.

What is the InChIKey of N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is DBGDJPDMZPVKKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H36F2N16OS2/c1-23-39(60-45(57-23)41-30-10-26(17-56-44(30)64-62-41)28-15-54-22-55-16-28)32(13-51)43-35(12-38(50)69-43)66-21-27(25-9-29(18-52-14-25)58-48(67)24-5-3-2-4-6-24)11-31-42(63-65-47(31)66)46-59-34-20-53-19-33(40(34)61-46)36-7-8-37(49)68-36/h7-22,24H,2-6H2,1H3,(H6,51,53,56,57,58,59,60,61,62,63,64,67)/p+1.

What are the key properties of N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 956.06 g/mol, XLogP of 9.20, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[2-[2-amino-1-[5-methyl-2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1H-imidazol-4-yl]ethenyl]-5-fluorothiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137143346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).