5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine

C24H21ClN2 — CID 173162861

IUPAC5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(C[C@@H]4CCCN4)cc3)nc2)cc1
InChIInChI=1S/C24H21ClN2/c25-22-11-8-20(9-12-22)21-10-14-23(27-17-21)13-7-18-3-5-19(6-4-18)16-24-2-1-15-26-24/h3-6,8-12,14,17,24,26H,1-2,15-16H2/t24-/m0/s1
InChIKeyRHEAWUOXHWSELA-DEOSSOPVSA-N
MW372.90 g/mol
LogP5.10
Rot. Bonds3

About 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine (PubChem CID 173162861) has the molecular formula C24H21ClN2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine
PubChem CID173162861
Molecular FormulaC24H21ClN2
Molecular Weight372.90 g/mol
Exact Mass372.14
IUPAC Name5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(C[C@@H]4CCCN4)cc3)nc2)cc1
InChIInChI=1S/C24H21ClN2/c25-22-11-8-20(9-12-22)21-10-14-23(27-17-21)13-7-18-3-5-19(6-4-18)16-24-2-1-15-26-24/h3-6,8-12,14,17,24,26H,1-2,15-16H2/t24-/m0/s1
InChIKeyRHEAWUOXHWSELA-DEOSSOPVSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]ethanol
CID 69057844
5-(4-chlorophenyl)-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 61366673
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
CID 69057482
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
2-[[4-(2-chloroethoxy)phenyl]methyl]pyrrolidine
CID 174595091
5-chloro-2-(pyrrolidin-2-ylmethyl)pyridine
CID 82657762
2-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 82341654
(E)-3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]-2-methylprop-2-en-1-ol
CID 69362652
2-[4-(pyrrolidin-2-ylmethyl)phenyl]ethanamine
CID 178108165
3-chloro-5-(pyrrolidin-2-ylmethyl)pyridine
CID 115008960
1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172
3-(4-chlorophenyl)-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyridine
CID 54162908

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine (CID 173162861) is 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine is Clc1ccc(-c2ccc(C#Cc3ccc(C[C@@H]4CCCN4)cc3)nc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine?
The InChIKey is RHEAWUOXHWSELA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21ClN2/c25-22-11-8-20(9-12-22)21-10-14-23(27-17-21)13-7-18-3-5-19(6-4-18)16-24-2-1-15-26-24/h3-6,8-12,14,17,24,26H,1-2,15-16H2/t24-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine has a molecular weight of 372.90 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[4-[[(2S)-pyrrolidin-2-yl]methyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 173162861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).