4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C19H19FN2O5S — CID 67083188

IUPAC4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2ncc(C3=CCN(C(=O)O)CC3)cc2F)cc1
InChIInChI=1S/C19H19FN2O5S/c1-28(25,26)16-4-2-15(3-5-16)27-12-18-17(20)10-14(11-21-18)13-6-8-22(9-7-13)19(23)24/h2-6,10-11H,7-9,12H2,1H3,(H,23,24)
InChIKeyJXAQPFASRWOOAL-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.97
Rot. Bonds5

About 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67083188) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67083188
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2ncc(C3=CCN(C(=O)O)CC3)cc2F)cc1
InChIInChI=1S/C19H19FN2O5S/c1-28(25,26)16-4-2-15(3-5-16)27-12-18-17(20)10-14(11-21-18)13-6-8-22(9-7-13)19(23)24/h2-6,10-11H,7-9,12H2,1H3,(H,23,24)
InChIKeyJXAQPFASRWOOAL-UHFFFAOYSA-N
XLogP2.97
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083295
4-[5-hydroxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
CID 67083277
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 71082718
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
5-fluoro-2-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
CID 155818629
4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
CID 123521757
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
(3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 163680459
tert-butyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083201
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67083188) is 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CS(=O)(=O)c1ccc(OCc2ncc(C3=CCN(C(=O)O)CC3)cc2F)cc1.
What is the InChIKey of 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is JXAQPFASRWOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-28(25,26)16-4-2-15(3-5-16)27-12-18-17(20)10-14(11-21-18)13-6-8-22(9-7-13)19(23)24/h2-6,10-11H,7-9,12H2,1H3,(H,23,24).
What are the key properties of 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).