3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

C₂₃H₁₅FN₆OS — CID 136943123

About 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136943123) has the molecular formula C₂₃H₁₅FN₆OS and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136943123
• Molecular Formula: C₂₃H₁₅FN₆OS
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.10
• IUPAC Name: 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C23H15FN6OS/c1-31-13-7-12(9-25-10-13)17-8-15-18(11-26-17)29-30-22(15)23-27-16-4-2-3-14(21(16)28-23)19-5-6-20(24)32-19/h2-11H,1H3,(H,27,28)(H,29,30)
• InChIKey: QZRXYRYLYRKIIJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (CID 136943123) is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is COc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is QZRXYRYLYRKIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN6OS/c1-31-13-7-12(9-25-10-13)17-8-15-18(11-26-17)29-30-22(15)23-27-16-4-2-3-14(21(16)28-23)19-5-6-20(24)32-19/h2-11H,1H3,(H,27,28)(H,29,30).

What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 442.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136943123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136943123 — identifiers, structure, computed properties (public domain)

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