3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C35H35FN8 — CID 136507045

IUPAC3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(CN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H35FN8/c36-28-15-23(21-43-11-4-5-12-43)13-25(16-28)29-7-6-8-31-32(29)40-35(39-31)33-30-17-27(20-38-34(30)42-41-33)26-14-24(18-37-19-26)22-44-9-2-1-3-10-44/h6-8,13-20H,1-5,9-12,21-22H2,(H,39,40)(H,38,41,42)
InChIKeyRKMHEVMQMODKBH-UHFFFAOYSA-N
MW586.72 g/mol
LogP6.95
Rot. Bonds7

About 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 136507045) has the molecular formula C35H35FN8 and a molecular weight of 586.72 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID136507045
Molecular FormulaC35H35FN8
Molecular Weight586.72 g/mol
Exact Mass586.30
IUPAC Name3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(CN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H35FN8/c36-28-15-23(21-43-11-4-5-12-43)13-25(16-28)29-7-6-8-31-32(29)40-35(39-31)33-30-17-27(20-38-34(30)42-41-33)26-14-24(18-37-19-26)22-44-9-2-1-3-10-44/h6-8,13-20H,1-5,9-12,21-22H2,(H,39,40)(H,38,41,42)
InChIKeyRKMHEVMQMODKBH-UHFFFAOYSA-N
XLogP6.95
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 136507045) is 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is Fc1cc(CN2CCCC2)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is RKMHEVMQMODKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8/c36-28-15-23(21-43-11-4-5-12-43)13-25(16-28)29-7-6-8-31-32(29)40-35(39-31)33-30-17-27(20-38-34(30)42-41-33)26-14-24(18-37-19-26)22-44-9-2-1-3-10-44/h6-8,13-20H,1-5,9-12,21-22H2,(H,39,40)(H,38,41,42).
What are the key properties of 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 586.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 136507045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).