2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile

C18H13F2N3 — CID 86291268

IUPAC2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(F)(C#Cc2ccccn2)C1
InChIInChI=1S/C18H13F2N3/c19-16-5-3-6-17(15(16)12-21)23-11-9-18(20,13-23)8-7-14-4-1-2-10-22-14/h1-6,10H,9,11,13H2
InChIKeyGUTQNUKUHSINMF-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.06
Rot. Bonds1

About 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 86291268) has the molecular formula C18H13F2N3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile
PubChem CID86291268
Molecular FormulaC18H13F2N3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(F)(C#Cc2ccccn2)C1
InChIInChI=1S/C18H13F2N3/c19-16-5-3-6-17(15(16)12-21)23-11-9-18(20,13-23)8-7-14-4-1-2-10-22-14/h1-6,10H,9,11,13H2
InChIKeyGUTQNUKUHSINMF-UHFFFAOYSA-N
XLogP3.06
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile (CID 86291268) is 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCC(F)(C#Cc2ccccn2)C1.
What is the InChIKey of 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is GUTQNUKUHSINMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3/c19-16-5-3-6-17(15(16)12-21)23-11-9-18(20,13-23)8-7-14-4-1-2-10-22-14/h1-6,10H,9,11,13H2.
What are the key properties of 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 309.32 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 86291268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).