2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine

C13H14ClFN2 — CID 167427356

IUPAC2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine
SMILESCN1CCC(C#Cc2cnc(Cl)cc2F)CC1
InChIInChI=1S/C13H14ClFN2/c1-17-6-4-10(5-7-17)2-3-11-9-16-13(14)8-12(11)15/h8-10H,4-7H2,1H3
InChIKeyAUAQPHZCKJMPBF-UHFFFAOYSA-N
MW252.72 g/mol
LogP2.57
Rot. Bonds

About 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine

2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine (PubChem CID 167427356) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine
PubChem CID167427356
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine
SMILESCN1CCC(C#Cc2cnc(Cl)cc2F)CC1
InChIInChI=1S/C13H14ClFN2/c1-17-6-4-10(5-7-17)2-3-11-9-16-13(14)8-12(11)15/h8-10H,4-7H2,1H3
InChIKeyAUAQPHZCKJMPBF-UHFFFAOYSA-N
XLogP2.57
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
CID 167426901
8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
CID 167426705
2-chloro-4-fluoro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]pyridine
CID 167426853
[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427251
5-chloro-3-fluoro-N-(1-methylpiperidin-4-yl)pyridin-2-amine
CID 79728230
1-[4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 171614172
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220
4-[2-(2-fluorophenyl)ethynyl]-1-hydroxypiperidine
CID 141073780
4-[2-[2-(1-methylpiperidin-4-yl)ethynyl]-1,3-thiazol-5-yl]benzoic acid
CID 168925722
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
6-bromo-5-(2-cyclopropylethynyl)pyridin-3-amine
CID 172555139

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine?
The IUPAC name of 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine (CID 167427356) is 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine is CN1CCC(C#Cc2cnc(Cl)cc2F)CC1.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine?
The InChIKey is AUAQPHZCKJMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-17-6-4-10(5-7-17)2-3-11-9-16-13(14)8-12(11)15/h8-10H,4-7H2,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine?
2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine has a molecular weight of 252.72 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine is sourced from PubChem (CID 167427356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).