3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C35H36FN9O — CID 137057100

IUPAC3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H36FN9O/c36-27-15-24(16-28(18-27)46-13-12-44-8-4-5-9-44)29-6-7-38-34-31(29)40-35(41-34)32-30-17-26(21-39-33(30)43-42-32)25-14-23(19-37-20-25)22-45-10-2-1-3-11-45/h6-7,14-21H,1-5,8-13,22H2,(H,38,40,41)(H,39,42,43)
InChIKeyQZRLKARAGLXWIJ-UHFFFAOYSA-N
MW617.73 g/mol
LogP6.22
Rot. Bonds9

About 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137057100) has the molecular formula C35H36FN9O and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID137057100
Molecular FormulaC35H36FN9O
Molecular Weight617.73 g/mol
Exact Mass617.30
IUPAC Name3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H36FN9O/c36-27-15-24(16-28(18-27)46-13-12-44-8-4-5-9-44)29-6-7-38-34-31(29)40-35(41-34)32-30-17-26(21-39-33(30)43-42-32)25-14-23(19-37-20-25)22-45-10-2-1-3-11-45/h6-7,14-21H,1-5,8-13,22H2,(H,38,40,41)(H,39,42,43)
InChIKeyQZRLKARAGLXWIJ-UHFFFAOYSA-N
XLogP6.22
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 137057100) is 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is QZRLKARAGLXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O/c36-27-15-24(16-28(18-27)46-13-12-44-8-4-5-9-44)29-6-7-38-34-31(29)40-35(41-34)32-30-17-26(21-39-33(30)43-42-32)25-14-23(19-37-20-25)22-45-10-2-1-3-11-45/h6-7,14-21H,1-5,8-13,22H2,(H,38,40,41)(H,39,42,43).
What are the key properties of 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 617.73 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137057100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).