2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C35H36FN7O — CID 137041027

IUPAC2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H36FN7O/c1-42(2)11-12-44-28-15-24(14-27(36)17-28)29-7-6-8-32-30(29)18-33(39-32)34-31-16-26(21-38-35(31)41-40-34)25-13-23(19-37-20-25)22-43-9-4-3-5-10-43/h6-8,13-21,39H,3-5,9-12,22H2,1-2H3,(H,38,40,41)
InChIKeyQSXYQLMRTDZZGQ-UHFFFAOYSA-N
MW589.72 g/mol
LogP6.90
Rot. Bonds9

About 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137041027) has the molecular formula C35H36FN7O and a molecular weight of 589.72 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137041027
Molecular FormulaC35H36FN7O
Molecular Weight589.72 g/mol
Exact Mass589.30
IUPAC Name2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H36FN7O/c1-42(2)11-12-44-28-15-24(14-27(36)17-28)29-7-6-8-32-30(29)18-33(39-32)34-31-16-26(21-38-35(31)41-40-34)25-13-23(19-37-20-25)22-43-9-4-3-5-10-43/h6-8,13-21,39H,3-5,9-12,22H2,1-2H3,(H,38,40,41)
InChIKeyQSXYQLMRTDZZGQ-UHFFFAOYSA-N
XLogP6.90
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137041027) is 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is QSXYQLMRTDZZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O/c1-42(2)11-12-44-28-15-24(14-27(36)17-28)29-7-6-8-32-30(29)18-33(39-32)34-31-16-26(21-38-35(31)41-40-34)25-13-23(19-37-20-25)22-43-9-4-3-5-10-43/h6-8,13-21,39H,3-5,9-12,22H2,1-2H3,(H,38,40,41).
What are the key properties of 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 589.72 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137041027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).