(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C18H23ClFN3O — CID 118429797

IUPAC(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H23ClFN3O/c1-11(2)8-18(4,21)10-24-16-6-5-15(23-12(16)3)13-7-17(19)22-9-14(13)20/h5-7,9,11H,8,10,21H2,1-4H3/t18-/m0/s1
InChIKeyTZOZJFWDYLPJED-SFHVURJKSA-N
MW351.85 g/mol
LogP4.39
Rot. Bonds6

About (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429797) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429797
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H23ClFN3O/c1-11(2)8-18(4,21)10-24-16-6-5-15(23-12(16)3)13-7-17(19)22-9-14(13)20/h5-7,9,11H,8,10,21H2,1-4H3/t18-/m0/s1
InChIKeyTZOZJFWDYLPJED-SFHVURJKSA-N
XLogP4.39
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine 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 (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429797) is (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1nc(-c2cc(Cl)ncc2F)ccc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is TZOZJFWDYLPJED-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-11(2)8-18(4,21)10-24-16-6-5-15(23-12(16)3)13-7-17(19)22-9-14(13)20/h5-7,9,11H,8,10,21H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 351.85 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).