4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline

C24H20FN3O — CID 155197872

IUPAC4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1Oc1ccc(C#Cc2cc3cc(F)cnc3[nH]2)cc1
InChIInChI=1S/C24H20FN3O/c1-16-12-21(28(2)3)8-11-23(16)29-22-9-5-17(6-10-22)4-7-20-14-18-13-19(25)15-26-24(18)27-20/h5-6,8-15H,1-3H3,(H,26,27)
InChIKeyVZATWOOFJFKESI-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.27
Rot. Bonds3

About 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline

4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline (PubChem CID 155197872) has the molecular formula C24H20FN3O and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline.

Molecular Properties

Compound Name4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline
PubChem CID155197872
Molecular FormulaC24H20FN3O
Molecular Weight385.44 g/mol
Exact Mass385.16
IUPAC Name4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline
SMILESCc1cc(N(C)C)ccc1Oc1ccc(C#Cc2cc3cc(F)cnc3[nH]2)cc1
InChIInChI=1S/C24H20FN3O/c1-16-12-21(28(2)3)8-11-23(16)29-22-9-5-17(6-10-22)4-7-20-14-18-13-19(25)15-26-24(18)27-20/h5-6,8-15H,1-3H3,(H,26,27)
InChIKeyVZATWOOFJFKESI-UHFFFAOYSA-N
XLogP5.27
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline?
The IUPAC name of 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline (CID 155197872) is 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline.
What is the SMILES notation for 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline?
The canonical SMILES for 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline is Cc1cc(N(C)C)ccc1Oc1ccc(C#Cc2cc3cc(F)cnc3[nH]2)cc1.
What is the InChIKey of 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline?
The InChIKey is VZATWOOFJFKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O/c1-16-12-21(28(2)3)8-11-23(16)29-22-9-5-17(6-10-22)4-7-20-14-18-13-19(25)15-26-24(18)27-20/h5-6,8-15H,1-3H3,(H,26,27).
What are the key properties of 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline?
4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline has a molecular weight of 385.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]phenoxy]-N,N,3-trimethylaniline is sourced from PubChem (CID 155197872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).