N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide

C50H38F2N13OS2+ — CID 137156256

About N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137156256) has the molecular formula C50H38F2N13OS2+ and a molecular weight of 939.07 g/mol. Its IUPAC name is N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 137156256
• Molecular Formula: C50H38F2N13OS2+
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.27
• IUPAC Name: N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5sc(F)cc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c([nH]7)CCC=C8c7ccc(F)s7)n[nH]c65)cccc4[nH]3)c2c1
• InChI: InChI=1S/C50H37F2N13OS2/c1-24(2)14-41(66)56-29-15-26(19-54-21-29)28-17-33-45(49-57-35-8-4-6-30(42(35)59-49)38-10-11-39(51)67-38)62-64-50(33)65(23-28)37-18-40(52)68-46(37)31-7-5-9-36-43(31)60-48(58-36)44-32-16-27(20-55-47(32)63-61-44)34-22-53-13-12-25(34)3/h5-7,9-13,15-24H,4,8,14H2,1-3H3,(H4,55,56,57,58,59,60,61,62,63,66)/p+1
• InChIKey: YUYQHDQGCAVPNU-UHFFFAOYSA-O
• XLogP: 10.91
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137156256) is N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide is Cc1ccncc1-c1cnc2[nH]nc(-c3nc4c(-c5sc(F)cc5-[n+]5cc(-c6cncc(NC(=O)CC(C)C)c6)cc6c(-c7nc8c([nH]7)CCC=C8c7ccc(F)s7)n[nH]c65)cccc4[nH]3)c2c1.

What is the InChIKey of N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is YUYQHDQGCAVPNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H37F2N13OS2/c1-24(2)14-41(66)56-29-15-26(19-54-21-29)28-17-33-45(49-57-35-8-4-6-30(42(35)59-49)38-10-11-39(51)67-38)62-64-50(33)65(23-28)37-18-40(52)68-46(37)31-7-5-9-36-43(31)60-48(58-36)44-32-16-27(20-55-47(32)63-61-44)34-22-53-13-12-25(34)3/h5-7,9-13,15-24H,4,8,14H2,1-3H3,(H4,55,56,57,58,59,60,61,62,63,66)/p+1.

What are the key properties of N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 939.07 g/mol, XLogP of 10.91, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137156256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).