2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile

C9H9ClFN3O — CID 90962669

IUPAC2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile
SMILESN#Cc1c(F)cc(NCCCO)nc1Cl
InChIInChI=1S/C9H9ClFN3O/c10-9-6(5-12)7(11)4-8(14-9)13-2-1-3-15/h4,15H,1-3H2,(H,13,14)
InChIKeyKJFQLAUFGWAKOP-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.54
Rot. Bonds4

About 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile

2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile (PubChem CID 90962669) has the molecular formula C9H9ClFN3O and a molecular weight of 229.64 g/mol. Its IUPAC name is 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile
PubChem CID90962669
Molecular FormulaC9H9ClFN3O
Molecular Weight229.64 g/mol
Exact Mass229.04
IUPAC Name2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile
SMILESN#Cc1c(F)cc(NCCCO)nc1Cl
InChIInChI=1S/C9H9ClFN3O/c10-9-6(5-12)7(11)4-8(14-9)13-2-1-3-15/h4,15H,1-3H2,(H,13,14)
InChIKeyKJFQLAUFGWAKOP-UHFFFAOYSA-N
XLogP1.54
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile (CID 90962669) is 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile is N#Cc1c(F)cc(NCCCO)nc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile?
The InChIKey is KJFQLAUFGWAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O/c10-9-6(5-12)7(11)4-8(14-9)13-2-1-3-15/h4,15H,1-3H2,(H,13,14).
What are the key properties of 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile?
2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile has a molecular weight of 229.64 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-6-(3-hydroxypropylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 90962669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).