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

C48H35N16OS2+ — CID 137161181

About N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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 137161181) has the molecular formula C48H35N16OS2+ and a molecular weight of 916.05 g/mol. Its IUPAC name is N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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: 137161181
• Molecular Formula: C48H35N16OS2+
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.26
• IUPAC Name: N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cncc5[nH]4)n[nH]c3[n+](-c3ccsc3-c3cncc4[nH]c(-c5n[nH]c6ncc(-c7cncnc7)cc56)nc34)c2)c1)C1CCCCC1
• InChI: InChI=1S/C48H34N16OS2/c65-48(25-5-2-1-3-6-25)55-30-11-26(14-49-18-30)28-13-32-42(46-56-35-21-50-19-33(39(35)58-46)38-7-4-9-66-38)61-63-47(32)64(23-28)37-8-10-67-43(37)34-20-51-22-36-40(34)59-45(57-36)41-31-12-27(17-54-44(31)62-60-41)29-15-52-24-53-16-29/h4,7-25H,1-3,5-6H2,(H4,50,51,54,55,56,57,58,59,60,61,62,65)/p+1
• InChIKey: CSCSDCDYXISVHF-UHFFFAOYSA-O
• XLogP: 9.48
• TPSA: 225.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	5
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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137161181) is N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cncc5[nH]4)n[nH]c3[n+](-c3ccsc3-c3cncc4[nH]c(-c5n[nH]c6ncc(-c7cncnc7)cc56)nc34)c2)c1)C1CCCCC1.

What is the InChIKey of N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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 CSCSDCDYXISVHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H34N16OS2/c65-48(25-5-2-1-3-6-25)55-30-11-26(14-49-18-30)28-13-32-42(46-56-35-21-50-19-33(39(35)58-46)38-7-4-9-66-38)61-63-47(32)64(23-28)37-8-10-67-43(37)34-20-51-22-36-40(34)59-45(57-36)41-31-12-27(17-54-44(31)62-60-41)29-15-52-24-53-16-29/h4,7-25H,1-3,5-6H2,(H4,50,51,54,55,56,57,58,59,60,61,62,65)/p+1.

What are the key properties of N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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 916.05 g/mol, XLogP of 9.48, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[2-[2-(5-pyrimidin-5-yl-1H-pyrazolo[5,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-(7-thiophen-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 137161181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).