3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

C32H29FN6O2 — CID 137041269

IUPAC3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H29FN6O2/c1-40-25-13-21(17-34-19-25)22-14-28-31(37-38-32(28)35-18-22)30-16-27-26(5-4-6-29(27)36-30)20-11-23(33)15-24(12-20)41-10-9-39-7-2-3-8-39/h4-6,11-19,36H,2-3,7-10H2,1H3,(H,35,37,38)
InChIKeyXRMMWPYWOKTSQG-UHFFFAOYSA-N
MW548.62 g/mol
LogP6.46
Rot. Bonds8

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137041269) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID137041269
Molecular FormulaC32H29FN6O2
Molecular Weight548.62 g/mol
Exact Mass548.23
IUPAC Name3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H29FN6O2/c1-40-25-13-21(17-34-19-25)22-14-28-31(37-38-32(28)35-18-22)30-16-27-26(5-4-6-29(27)36-30)20-11-23(33)15-24(12-20)41-10-9-39-7-2-3-8-39/h4-6,11-19,36H,2-3,7-10H2,1H3,(H,35,37,38)
InChIKeyXRMMWPYWOKTSQG-UHFFFAOYSA-N
XLogP6.46
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine (CID 137041269) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is COc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is XRMMWPYWOKTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-40-25-13-21(17-34-19-25)22-14-28-31(37-38-32(28)35-18-22)30-16-27-26(5-4-6-29(27)36-30)20-11-23(33)15-24(12-20)41-10-9-39-7-2-3-8-39/h4-6,11-19,36H,2-3,7-10H2,1H3,(H,35,37,38).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine?
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 548.62 g/mol, XLogP of 6.46, 8 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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137041269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).