2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine

C17H13F2N3O2 — CID 86291203

IUPAC2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine
SMILESO=[N+]([O-])c1cc(F)cc(N2CCC(F)(C#Cc3ccccn3)C2)c1
InChIInChI=1S/C17H13F2N3O2/c18-13-9-15(11-16(10-13)22(23)24)21-8-6-17(19,12-21)5-4-14-3-1-2-7-20-14/h1-3,7,9-11H,6,8,12H2
InChIKeyBVRMOJFUPJDQNN-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.10
Rot. Bonds2

About 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine

2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine (PubChem CID 86291203) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine
PubChem CID86291203
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine
SMILESO=[N+]([O-])c1cc(F)cc(N2CCC(F)(C#Cc3ccccn3)C2)c1
InChIInChI=1S/C17H13F2N3O2/c18-13-9-15(11-16(10-13)22(23)24)21-8-6-17(19,12-21)5-4-14-3-1-2-7-20-14/h1-3,7,9-11H,6,8,12H2
InChIKeyBVRMOJFUPJDQNN-UHFFFAOYSA-N
XLogP3.10
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine (CID 86291203) is 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine is O=[N+]([O-])c1cc(F)cc(N2CCC(F)(C#Cc3ccccn3)C2)c1.
What is the InChIKey of 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine?
The InChIKey is BVRMOJFUPJDQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c18-13-9-15(11-16(10-13)22(23)24)21-8-6-17(19,12-21)5-4-14-3-1-2-7-20-14/h1-3,7,9-11H,6,8,12H2.
What are the key properties of 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine?
2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine has a molecular weight of 329.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine is sourced from PubChem (CID 86291203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).