6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid

C14H18ClFN2O3 — CID 177333854

IUPAC6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid
SMILESCCC(CC1(C)CCN1)Oc1nc(Cl)c(F)cc1C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-3-8(7-14(2)4-5-17-14)21-12-9(13(19)20)6-10(16)11(15)18-12/h6,8,17H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyXJKSQHVJIXJMEY-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.87
Rot. Bonds6

About 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid

6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid (PubChem CID 177333854) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid
PubChem CID177333854
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid
SMILESCCC(CC1(C)CCN1)Oc1nc(Cl)c(F)cc1C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-3-8(7-14(2)4-5-17-14)21-12-9(13(19)20)6-10(16)11(15)18-12/h6,8,17H,3-5,7H2,1-2H3,(H,19,20)
InChIKeyXJKSQHVJIXJMEY-UHFFFAOYSA-N
XLogP2.87
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid (CID 177333854) is 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid is CCC(CC1(C)CCN1)Oc1nc(Cl)c(F)cc1C(=O)O.
What is the InChIKey of 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid?
The InChIKey is XJKSQHVJIXJMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-3-8(7-14(2)4-5-17-14)21-12-9(13(19)20)6-10(16)11(15)18-12/h6,8,17H,3-5,7H2,1-2H3,(H,19,20).
What are the key properties of 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid?
6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid has a molecular weight of 316.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-[1-(2-methylazetidin-2-yl)butan-2-yloxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 177333854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).