N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide

C55H38F2N15OS2+ — CID 137160625

About N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide

N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide (PubChem CID 137160625) has the molecular formula C55H38F2N15OS2+ and a molecular weight of 1027.14 g/mol. Its IUPAC name is N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide
• PubChem CID: 137160625
• Molecular Formula: C55H38F2N15OS2+
• Molecular Weight: 1027.14 g/mol
• Exact Mass: 1026.28
• IUPAC Name: N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)n[nH]c3[n+](-c3cc(-c4cncc5[nH]c(-c6n[nH]c7ncc(-c8cccc(CN9CCCC9)c8)cc67)nc45)sc3F)c2)c1)c1ccccc1
• InChI: InChI=1S/C55H37F2N15OS2/c56-45-12-11-43(74-45)38-23-59-25-40-46(38)65-53(64-40)49-37-18-34(32-16-35(22-58-20-32)62-55(73)30-8-2-1-3-9-30)28-72(54(37)70-68-49)42-19-44(75-50(42)57)39-24-60-26-41-47(39)66-52(63-41)48-36-17-33(21-61-51(36)69-67-48)31-10-6-7-29(15-31)27-71-13-4-5-14-71/h1-3,6-12,15-26,28H,4-5,13-14,27H2,(H4,59,60,61,62,63,64,65,66,67,68,69,73)/p+1
• InChIKey: AINVTILIHRCGPY-UHFFFAOYSA-O
• XLogP: 11.30
• TPSA: 202.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.14
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide?

The IUPAC name of N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide (CID 137160625) is N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide.

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

The canonical SMILES for N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)n[nH]c3[n+](-c3cc(-c4cncc5[nH]c(-c6n[nH]c7ncc(-c8cccc(CN9CCCC9)c8)cc67)nc45)sc3F)c2)c1)c1ccccc1.

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

The InChIKey is AINVTILIHRCGPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H37F2N15OS2/c56-45-12-11-43(74-45)38-23-59-25-40-46(38)65-53(64-40)49-37-18-34(32-16-35(22-58-20-32)62-55(73)30-8-2-1-3-9-30)28-72(54(37)70-68-49)42-19-44(75-50(42)57)39-24-60-26-41-47(39)66-52(63-41)48-36-17-33(21-61-51(36)69-67-48)31-10-6-7-29(15-31)27-71-13-4-5-14-71/h1-3,6-12,15-26,28H,4-5,13-14,27H2,(H4,59,60,61,62,63,64,65,66,67,68,69,73)/p+1.

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

N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide has a molecular weight of 1027.14 g/mol, XLogP of 11.30, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-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]benzamide is sourced from PubChem (CID 137160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).