3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine

C36H39FN8 — CID 145250682

IUPAC3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8/c1-44(2)11-5-8-25-16-27(22-38-21-25)28-19-32-34(42-43-36(32)40-23-28)33-20-31-30(9-10-39-35(31)41-33)26-15-24(17-29(37)18-26)7-6-14-45-12-3-4-13-45/h9-10,15-23H,3-8,11-14H2,1-2H3,(H,39,41)(H,40,42,43)
InChIKeyFKJCKAKGGHLCAH-UHFFFAOYSA-N
MW602.76 g/mol
LogP6.89
Rot. Bonds11

About 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine

3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine (PubChem CID 145250682) has the molecular formula C36H39FN8 and a molecular weight of 602.76 g/mol. Its IUPAC name is 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
PubChem CID145250682
Molecular FormulaC36H39FN8
Molecular Weight602.76 g/mol
Exact Mass602.33
IUPAC Name3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8/c1-44(2)11-5-8-25-16-27(22-38-21-25)28-19-32-34(42-43-36(32)40-23-28)33-20-31-30(9-10-39-35(31)41-33)26-15-24(17-29(37)18-26)7-6-14-45-12-3-4-13-45/h9-10,15-23H,3-8,11-14H2,1-2H3,(H,39,41)(H,40,42,43)
InChIKeyFKJCKAKGGHLCAH-UHFFFAOYSA-N
XLogP6.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine (CID 145250682) is 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?
The InChIKey is FKJCKAKGGHLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8/c1-44(2)11-5-8-25-16-27(22-38-21-25)28-19-32-34(42-43-36(32)40-23-28)33-20-31-30(9-10-39-35(31)41-33)26-15-24(17-29(37)18-26)7-6-14-45-12-3-4-13-45/h9-10,15-23H,3-8,11-14H2,1-2H3,(H,39,41)(H,40,42,43).
What are the key properties of 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine?
3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine has a molecular weight of 602.76 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).