N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide

C54H39N16OS2+ — CID 137104373

About N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide

N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide (PubChem CID 137104373) has the molecular formula C54H39N16OS2+ and a molecular weight of 992.15 g/mol. Its IUPAC name is N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide
• PubChem CID: 137104373
• Molecular Formula: C54H39N16OS2+
• Molecular Weight: 992.15 g/mol
• Exact Mass: 991.29
• IUPAC Name: N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cncc5[nH]4)n[nH]c3[n+](-c3csc(-c4cncc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)c3)c2)c1)c1ccccc1
• InChI: InChI=1S/C54H38N16OS2/c71-54(31-7-2-1-3-8-31)60-36-14-33(20-56-22-36)35-16-39-49(52-62-42-25-57-23-40(46(42)63-52)44-9-6-12-72-44)66-68-53(39)70(28-35)37-17-45(73-29-37)41-24-58-26-43-47(41)64-51(61-43)48-38-15-34(21-59-50(38)67-65-48)32-13-30(18-55-19-32)27-69-10-4-5-11-69/h1-3,6-9,12-26,28-29H,4-5,10-11,27H2,(H4,57,58,59,60,61,62,63,64,65,66,67,71)/p+1
• InChIKey: AXHFABNMJNLDFH-UHFFFAOYSA-O
• XLogP: 10.42
• TPSA: 215.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.15
LogP ≤ 5	10.42
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-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide?

The IUPAC name of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide (CID 137104373) is N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide.

What is the SMILES notation for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide?

The canonical SMILES for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)cncc5[nH]4)n[nH]c3[n+](-c3csc(-c4cncc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)c3)c2)c1)c1ccccc1.

What is the InChIKey of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide?

The InChIKey is AXHFABNMJNLDFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H38N16OS2/c71-54(31-7-2-1-3-8-31)60-36-14-33(20-56-22-36)35-16-39-49(52-62-42-25-57-23-40(46(42)63-52)44-9-6-12-72-44)66-68-53(39)70(28-35)37-17-45(73-29-37)41-24-58-26-43-47(41)64-51(61-43)48-38-15-34(21-59-50(38)67-65-48)32-13-30(18-55-19-32)27-69-10-4-5-11-69/h1-3,6-9,12-26,28-29H,4-5,10-11,27H2,(H4,57,58,59,60,61,62,63,64,65,66,67,71)/p+1.

What are the key properties of N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide?

N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide has a molecular weight of 992.15 g/mol, XLogP of 10.42, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-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]benzamide is sourced from PubChem (CID 137104373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).