N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide

C12H11FN4O — CID 63979683

IUPACN,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc(F)nc1
InChIInChI=1S/C12H11FN4O/c13-11-4-3-10(9-16-11)12(18)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2
InChIKeyJQEBPCCOLBUSPX-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.49
Rot. Bonds5

About N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide

N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide (PubChem CID 63979683) has the molecular formula C12H11FN4O and a molecular weight of 246.24 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
PubChem CID63979683
Molecular FormulaC12H11FN4O
Molecular Weight246.24 g/mol
Exact Mass246.09
IUPAC NameN,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc(F)nc1
InChIInChI=1S/C12H11FN4O/c13-11-4-3-10(9-16-11)12(18)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2
InChIKeyJQEBPCCOLBUSPX-UHFFFAOYSA-N
XLogP1.49
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-6-fluoro-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 63978805
N,N-bis(cyanomethyl)-6-fluoropyridine-3-carboxamide
CID 63971968
N-(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
CID 63978782
N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 51179878
N-(2-cyanoethyl)-N-(2-methoxyethyl)-6-(methylamino)pyridine-3-carboxamide
CID 63286998
6-fluoro-N-hexyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 63979343
methyl 3-[(6-fluoropyridine-3-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 78962224
2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 113255617
N-benzyl-6-fluoro-N-(2-phenylethyl)pyridine-3-carboxamide
CID 113234599
N-ethyl-6-fluoro-N-methylpyridine-3-carboxamide
CID 63972560
6-fluoro-N-[(4-methylphenyl)methyl]-N-propylpyridine-3-carboxamide
CID 63973383
6-fluoro-N-[2-oxo-2-(propylamino)ethyl]-N-propylpyridine-3-carboxamide
CID 63979339

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide (CID 63979683) is N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide is N#CCCN(CCC#N)C(=O)c1ccc(F)nc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide?
The InChIKey is JQEBPCCOLBUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-11-4-3-10(9-16-11)12(18)17(7-1-5-14)8-2-6-15/h3-4,9H,1-2,7-8H2.
What are the key properties of N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide?
N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide has a molecular weight of 246.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide is sourced from PubChem (CID 63979683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).