2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine

C12H12ClFN2O2S — CID 167426901

IUPAC2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
SMILESCS(=O)(=O)N1CCC(C#Cc2cnc(Cl)cc2F)C1
InChIInChI=1S/C12H12ClFN2O2S/c1-19(17,18)16-5-4-9(8-16)2-3-10-7-15-12(13)6-11(10)14/h6-7,9H,4-5,8H2,1H3
InChIKeyQJKRHOKMGDXREL-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.51
Rot. Bonds1

About 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine

2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine (PubChem CID 167426901) has the molecular formula C12H12ClFN2O2S and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
PubChem CID167426901
Molecular FormulaC12H12ClFN2O2S
Molecular Weight302.76 g/mol
Exact Mass302.03
IUPAC Name2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
SMILESCS(=O)(=O)N1CCC(C#Cc2cnc(Cl)cc2F)C1
InChIInChI=1S/C12H12ClFN2O2S/c1-19(17,18)16-5-4-9(8-16)2-3-10-7-15-12(13)6-11(10)14/h6-7,9H,4-5,8H2,1H3
InChIKeyQJKRHOKMGDXREL-UHFFFAOYSA-N
XLogP1.51
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427251
4-chloro-2-methyl-6-(1-methylsulfonylpyrrolidin-3-yl)pyrimidine
CID 175662618
2-chloro-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 124938808
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
2,4,5-trifluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 136573940
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
CID 124855046
6-chloro-4-cyclopropyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridazin-3-one
CID 167898673
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
(4R)-4-[(6-chloropyrimidin-4-yl)methyl]-1-methylsulfonylazepane
CID 95804540
4-[(5-chloro-4-iodo-2-pyridinyl)amino]-1-methylsulfonylpiperidin-3-ol
CID 155600042

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine?
The IUPAC name of 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine (CID 167426901) is 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine is CS(=O)(=O)N1CCC(C#Cc2cnc(Cl)cc2F)C1.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine?
The InChIKey is QJKRHOKMGDXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2S/c1-19(17,18)16-5-4-9(8-16)2-3-10-7-15-12(13)6-11(10)14/h6-7,9H,4-5,8H2,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine?
2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine has a molecular weight of 302.76 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine is sourced from PubChem (CID 167426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).