5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline

C17H16FN3 — CID 134375823

IUPAC5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(C#Cc2cc3c([nH]2)=NCCC=3)ccc1F
InChIInChI=1S/C17H16FN3/c1-21(2)16-10-12(6-8-15(16)18)5-7-14-11-13-4-3-9-19-17(13)20-14/h4,6,8,10-11H,3,9H2,1-2H3,(H,19,20)
InChIKeyUZTDHYBEUZCMCJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.42
Rot. Bonds1

About 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline

5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline (PubChem CID 134375823) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline
PubChem CID134375823
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline
SMILESCN(C)c1cc(C#Cc2cc3c([nH]2)=NCCC=3)ccc1F
InChIInChI=1S/C17H16FN3/c1-21(2)16-10-12(6-8-15(16)18)5-7-14-11-13-4-3-9-19-17(13)20-14/h4,6,8,10-11H,3,9H2,1-2H3,(H,19,20)
InChIKeyUZTDHYBEUZCMCJ-UHFFFAOYSA-N
XLogP1.42
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline?
The IUPAC name of 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline (CID 134375823) is 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline?
The canonical SMILES for 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline is CN(C)c1cc(C#Cc2cc3c([nH]2)=NCCC=3)ccc1F.
What is the InChIKey of 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline?
The InChIKey is UZTDHYBEUZCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-21(2)16-10-12(6-8-15(16)18)5-7-14-11-13-4-3-9-19-17(13)20-14/h4,6,8,10-11H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline?
5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline has a molecular weight of 281.33 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-2-yl)ethynyl]-2-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 134375823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).