3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid

C12H15FN2O2S — CID 105382516

IUPAC3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCC1(CNc2nccc(C(=O)O)c2F)CCCS1
InChIInChI=1S/C12H15FN2O2S/c1-12(4-2-6-18-12)7-15-10-9(13)8(11(16)17)3-5-14-10/h3,5H,2,4,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNARCFUDMBWGIJO-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.62
Rot. Bonds4

About 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid

3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 105382516) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID105382516
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCC1(CNc2nccc(C(=O)O)c2F)CCCS1
InChIInChI=1S/C12H15FN2O2S/c1-12(4-2-6-18-12)7-15-10-9(13)8(11(16)17)3-5-14-10/h3,5H,2,4,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyNARCFUDMBWGIJO-UHFFFAOYSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-3-carboxylic acid
CID 80737913
N-[(2-methylthiolan-2-yl)methyl]thieno[3,2-c]pyridin-4-amine
CID 80527912
2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
2-(cyclopentylmethylamino)-3-fluoropyridine-4-carboxylic acid
CID 105381902
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
5-fluoro-N-[(2-methylthiolan-2-yl)methyl]pyrimidin-2-amine
CID 115750262
3-fluoro-2-[(2-methoxy-2-methylpropyl)amino]pyridine-4-carboxylic acid
CID 105382642
3-fluoro-2-[(3-hydroxy-2-methylpropyl)amino]pyridine-4-carboxylic acid
CID 105382410
2-[(5-ethylthiophen-2-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114136294
(4,4-dimethylazepan-1-yl)-[2-(ethylamino)-3-fluoro-4-pyridinyl]methanone
CID 105386660
N-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yloxypyridin-2-amine
CID 113371002
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-fluoropyridine-4-carboxylic acid
CID 106278197

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid (CID 105382516) is 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid is CC1(CNc2nccc(C(=O)O)c2F)CCCS1.
What is the InChIKey of 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is NARCFUDMBWGIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-12(4-2-6-18-12)7-15-10-9(13)8(11(16)17)3-5-14-10/h3,5H,2,4,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid?
3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-methylthiolan-2-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 105382516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).