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

C23H15FN6OS — CID 136943123

IUPAC3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=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)
InChIKeyQZRXYRYLYRKIIJ-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.44
Rot. Bonds4

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 Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID136943123
Molecular FormulaC23H15FN6OS
Molecular Weight442.48 g/mol
Exact Mass442.10
IUPAC Name3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCOc1cncc(-c2cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=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)
InChIKeyQZRXYRYLYRKIIJ-UHFFFAOYSA-N
XLogP5.44
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).