3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine

C34H32N4 — CID 161474635

IUPAC3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
SMILESC(#C[C@@H]1CCCN1)c1cncc(-c2ccccc2)c1.C(#C[C@H]1CCCN1)c1cncc(-c2ccccc2)c1
InChIInChI=1S/2C17H16N2/c2*1-2-5-15(6-3-1)16-11-14(12-18-13-16)8-9-17-7-4-10-19-17/h2*1-3,5-6,11-13,17,19H,4,7,10H2/t2*17-/m10/s1
InChIKeyWDNXUPLPWLUAEY-QAOGLABXSA-N
MW496.66 g/mol
LogP5.70
Rot. Bonds2

About 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine

3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine (PubChem CID 161474635) has the molecular formula C34H32N4 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
PubChem CID161474635
Molecular FormulaC34H32N4
Molecular Weight496.66 g/mol
Exact Mass496.26
IUPAC Name3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine
SMILESC(#C[C@@H]1CCCN1)c1cncc(-c2ccccc2)c1.C(#C[C@H]1CCCN1)c1cncc(-c2ccccc2)c1
InChIInChI=1S/2C17H16N2/c2*1-2-5-15(6-3-1)16-11-14(12-18-13-16)8-9-17-7-4-10-19-17/h2*1-3,5-6,11-13,17,19H,4,7,10H2/t2*17-/m10/s1
InChIKeyWDNXUPLPWLUAEY-QAOGLABXSA-N
XLogP5.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine?
The IUPAC name of 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine (CID 161474635) is 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine.
What is the SMILES notation for 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine?
The canonical SMILES for 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine is C(#C[C@@H]1CCCN1)c1cncc(-c2ccccc2)c1.C(#C[C@H]1CCCN1)c1cncc(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine?
The InChIKey is WDNXUPLPWLUAEY-QAOGLABXSA-N. The full InChI is InChI=1S/2C17H16N2/c2*1-2-5-15(6-3-1)16-11-14(12-18-13-16)8-9-17-7-4-10-19-17/h2*1-3,5-6,11-13,17,19H,4,7,10H2/t2*17-/m10/s1.
What are the key properties of 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine?
3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine has a molecular weight of 496.66 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine;3-phenyl-5-[2-[(2R)-pyrrolidin-2-yl]ethynyl]pyridine is sourced from PubChem (CID 161474635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).