3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

C26H20FN7O — CID 136943290

IUPAC3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN(C)c1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C26H20FN7O/c1-34(2)17-7-15(11-28-12-17)22-10-20-23(13-29-22)32-33-25(20)26-30-21-5-3-4-19(24(21)31-26)14-6-16(27)9-18(35)8-14/h3-13,35H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKRLLBQVTZNYFDC-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.14
Rot. Bonds4

About 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol

3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (PubChem CID 136943290) has the molecular formula C26H20FN7O and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
PubChem CID136943290
Molecular FormulaC26H20FN7O
Molecular Weight465.49 g/mol
Exact Mass465.17
IUPAC Name3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol
SMILESCN(C)c1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C26H20FN7O/c1-34(2)17-7-15(11-28-12-17)22-10-20-23(13-29-22)32-33-25(20)26-30-21-5-3-4-19(24(21)31-26)14-6-16(27)9-18(35)8-14/h3-13,35H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKRLLBQVTZNYFDC-UHFFFAOYSA-N
XLogP5.14
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol (CID 136943290) is 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is CN(C)c1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
The InChIKey is KRLLBQVTZNYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O/c1-34(2)17-7-15(11-28-12-17)22-10-20-23(13-29-22)32-33-25(20)26-30-21-5-3-4-19(24(21)31-26)14-6-16(27)9-18(35)8-14/h3-13,35H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol?
3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol has a molecular weight of 465.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 136943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).