4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C17H16ClFN4O — CID 58127182

IUPAC4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C17H16ClFN4O/c18-13-9-21-15(19)8-12(13)14-2-1-3-16(23-14)22-11-17(10-20)4-6-24-7-5-17/h1-3,8-9H,4-7,11H2,(H,22,23)
InChIKeyQXBUYBIBVURIQD-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.67
Rot. Bonds4

About 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 58127182) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID58127182
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C17H16ClFN4O/c18-13-9-21-15(19)8-12(13)14-2-1-3-16(23-14)22-11-17(10-20)4-6-24-7-5-17/h1-3,8-9H,4-7,11H2,(H,22,23)
InChIKeyQXBUYBIBVURIQD-UHFFFAOYSA-N
XLogP3.67
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 58127182) is 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1.
What is the InChIKey of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is QXBUYBIBVURIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c18-13-9-21-15(19)8-12(13)14-2-1-3-16(23-14)22-11-17(10-20)4-6-24-7-5-17/h1-3,8-9H,4-7,11H2,(H,22,23).
What are the key properties of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 346.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 58127182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).