3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol

C30H26FN7O — CID 136943284

IUPAC3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C30H26FN7O/c31-21-10-19(11-22(39)12-21)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-1-3-8-38/h4-6,9-16,39H,1-3,7-8,17H2,(H,34,35)(H,36,37)
InChIKeyJJKLOSNLJPLUQK-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.06
Rot. Bonds5

About 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol

3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (PubChem CID 136943284) has the molecular formula C30H26FN7O and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
PubChem CID136943284
Molecular FormulaC30H26FN7O
Molecular Weight519.58 g/mol
Exact Mass519.22
IUPAC Name3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol
SMILESOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C30H26FN7O/c31-21-10-19(11-22(39)12-21)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-1-3-8-38/h4-6,9-16,39H,1-3,7-8,17H2,(H,34,35)(H,36,37)
InChIKeyJJKLOSNLJPLUQK-UHFFFAOYSA-N
XLogP6.06
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol (CID 136943284) is 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is Oc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
The InChIKey is JJKLOSNLJPLUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O/c31-21-10-19(11-22(39)12-21)23-5-4-6-25-28(23)35-30(34-25)29-24-13-26(33-16-27(24)36-37-29)20-9-18(14-32-15-20)17-38-7-2-1-3-8-38/h4-6,9-16,39H,1-3,7-8,17H2,(H,34,35)(H,36,37).
What are the key properties of 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol has a molecular weight of 519.58 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenol is sourced from PubChem (CID 136943284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).