3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol

C31H23FN8O — CID 136945886

IUPAC3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C31H23FN8O/c32-23-9-20(10-24(41)12-23)27-29-26(6-7-35-27)37-31(38-29)28-25-11-22(17-36-30(25)40-39-28)21-8-19(15-34-16-21)14-33-13-18-4-2-1-3-5-18/h1-12,15-17,33,41H,13-14H2,(H,37,38)(H,36,39,40)
InChIKeyVCZLRZMIOHCVFJ-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.76
Rot. Bonds7

About 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 136945886) has the molecular formula C31H23FN8O and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol
PubChem CID136945886
Molecular FormulaC31H23FN8O
Molecular Weight542.58 g/mol
Exact Mass542.20
IUPAC Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C31H23FN8O/c32-23-9-20(10-24(41)12-23)27-29-26(6-7-35-27)37-31(38-29)28-25-11-22(17-36-30(25)40-39-28)21-8-19(15-34-16-21)14-33-13-18-4-2-1-3-5-18/h1-12,15-17,33,41H,13-14H2,(H,37,38)(H,36,39,40)
InChIKeyVCZLRZMIOHCVFJ-UHFFFAOYSA-N
XLogP5.76
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol (CID 136945886) is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is VCZLRZMIOHCVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN8O/c32-23-9-20(10-24(41)12-23)27-29-26(6-7-35-27)37-31(38-29)28-25-11-22(17-36-30(25)40-39-28)21-8-19(15-34-16-21)14-33-13-18-4-2-1-3-5-18/h1-12,15-17,33,41H,13-14H2,(H,37,38)(H,36,39,40).
What are the key properties of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 542.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 136945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).