4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C22H17FN4 — CID 58259259

IUPAC4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1ccnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3)c12
InChIInChI=1S/C22H17FN4/c1-2-17-7-8-25-22-21(17)18(13-27-22)9-15-3-5-20(26-12-15)6-4-16-10-19(23)14-24-11-16/h1,3,5,7-8,10-14H,4,6,9H2,(H,25,27)
InChIKeyHVARNAQUZDZSOT-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.85
Rot. Bonds5

About 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259259) has the molecular formula C22H17FN4 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58259259
Molecular FormulaC22H17FN4
Molecular Weight356.40 g/mol
Exact Mass356.14
IUPAC Name4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1ccnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3)c12
InChIInChI=1S/C22H17FN4/c1-2-17-7-8-25-22-21(17)18(13-27-22)9-15-3-5-20(26-12-15)6-4-16-10-19(23)14-24-11-16/h1,3,5,7-8,10-14H,4,6,9H2,(H,25,27)
InChIKeyHVARNAQUZDZSOT-UHFFFAOYSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 58259176
3-[[6-[2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442263
3-[[6-[2-(2-fluoro-6-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442097
3-[[6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58258906
5-chloro-3-[[6-[2-(4-methylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58338437
3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 58259158
5-[(5-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(5-fluoro-3-pyridinyl)methyl]pyridin-2-amine
CID 67200996
3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine
CID 58259004
5-(4-fluorophenyl)-2-(2-pyridin-3-ylethyl)pyridine
CID 57217721
5-fluoro-3-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 141299053
3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442205
3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 11151524

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58259259) is 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is C#Cc1ccnc2[nH]cc(Cc3ccc(CCc4cncc(F)c4)nc3)c12.
What is the InChIKey of 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HVARNAQUZDZSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4/c1-2-17-7-8-25-22-21(17)18(13-27-22)9-15-3-5-20(26-12-15)6-4-16-10-19(23)14-24-11-16/h1,3,5,7-8,10-14H,4,6,9H2,(H,25,27).
What are the key properties of 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 356.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-[[6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).