N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C11H14ClFN4O — CID 176885546

IUPACN-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCN(Cl)C(=O)c1ccc(N2CCNCC2)c(F)n1
InChIInChI=1S/C11H14ClFN4O/c1-16(12)11(18)8-2-3-9(10(13)15-8)17-6-4-14-5-7-17/h2-3,14H,4-7H2,1H3
InChIKeyYFYFHXBVUKGNMZ-UHFFFAOYSA-N
MW272.71 g/mol
LogP0.86
Rot. Bonds2

About N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 176885546) has the molecular formula C11H14ClFN4O and a molecular weight of 272.71 g/mol. Its IUPAC name is N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID176885546
Molecular FormulaC11H14ClFN4O
Molecular Weight272.71 g/mol
Exact Mass272.08
IUPAC NameN-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCN(Cl)C(=O)c1ccc(N2CCNCC2)c(F)n1
InChIInChI=1S/C11H14ClFN4O/c1-16(12)11(18)8-2-3-9(10(13)15-8)17-6-4-14-5-7-17/h2-3,14H,4-7H2,1H3
InChIKeyYFYFHXBVUKGNMZ-UHFFFAOYSA-N
XLogP0.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 176885546) is N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CN(Cl)C(=O)c1ccc(N2CCNCC2)c(F)n1.
What is the InChIKey of N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is YFYFHXBVUKGNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O/c1-16(12)11(18)8-2-3-9(10(13)15-8)17-6-4-14-5-7-17/h2-3,14H,4-7H2,1H3.
What are the key properties of N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 272.71 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 176885546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).