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

C34H34FN7O — CID 137041151

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H34FN7O/c1-41(2)10-11-43-27-14-23(13-26(35)16-27)28-6-5-7-31-29(28)17-32(38-31)33-30-15-25(20-37-34(30)40-39-33)24-12-22(18-36-19-24)21-42-8-3-4-9-42/h5-7,12-20,38H,3-4,8-11,21H2,1-2H3,(H,37,39,40)
InChIKeyOOHUPNSXLFOUKV-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.51
Rot. Bonds9

About 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137041151) has the molecular formula C34H34FN7O and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137041151
Molecular FormulaC34H34FN7O
Molecular Weight575.69 g/mol
Exact Mass575.28
IUPAC Name2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H34FN7O/c1-41(2)10-11-43-27-14-23(13-26(35)16-27)28-6-5-7-31-29(28)17-32(38-31)33-30-15-25(20-37-34(30)40-39-33)24-12-22(18-36-19-24)21-42-8-3-4-9-42/h5-7,12-20,38H,3-4,8-11,21H2,1-2H3,(H,37,39,40)
InChIKeyOOHUPNSXLFOUKV-UHFFFAOYSA-N
XLogP6.51
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137041151) is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is OOHUPNSXLFOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-41(2)10-11-43-27-14-23(13-26(35)16-27)28-6-5-7-31-29(28)17-32(38-31)33-30-15-25(20-37-34(30)40-39-33)24-12-22(18-36-19-24)21-42-8-3-4-9-42/h5-7,12-20,38H,3-4,8-11,21H2,1-2H3,(H,37,39,40).
What are the key properties of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-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-(pyrrolidin-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 575.69 g/mol, XLogP of 6.51, 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-(pyrrolidin-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 137041151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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