3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid

C12H15ClFN3O2 — CID 139405293

IUPAC3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(Cl)c(F)n2)CC1
InChIInChI=1S/C12H15ClFN3O2/c1-16-3-2-4-17(6-5-16)9-7-8(12(18)19)10(13)11(14)15-9/h7H,2-6H2,1H3,(H,18,19)
InChIKeyOEMCOWCKXRFEGS-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.71
Rot. Bonds2

About 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid

3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid (PubChem CID 139405293) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
PubChem CID139405293
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(Cl)c(F)n2)CC1
InChIInChI=1S/C12H15ClFN3O2/c1-16-3-2-4-17(6-5-16)9-7-8(12(18)19)10(13)11(14)15-9/h7H,2-6H2,1H3,(H,18,19)
InChIKeyOEMCOWCKXRFEGS-UHFFFAOYSA-N
XLogP1.71
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid (CID 139405293) is 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid is CN1CCCN(c2cc(C(=O)O)c(Cl)c(F)n2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The InChIKey is OEMCOWCKXRFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-16-3-2-4-17(6-5-16)9-7-8(12(18)19)10(13)11(14)15-9/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid has a molecular weight of 287.72 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 139405293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).