(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C21H23ClFN3O — CID 118419718

IUPAC(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(F)ccc23)nc1Cl
InChIInChI=1S/C21H23ClFN3O/c1-13(2)11-21(3,24)12-27-19-7-6-17(26-20(19)22)16-8-9-25-18-10-14(23)4-5-15(16)18/h4-10,13H,11-12,24H2,1-3H3/t21-/m0/s1
InChIKeyDFOZFPXLACXZBX-NRFANRHFSA-N
MW387.89 g/mol
LogP5.23
Rot. Bonds6

About (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118419718) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118419718
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(F)ccc23)nc1Cl
InChIInChI=1S/C21H23ClFN3O/c1-13(2)11-21(3,24)12-27-19-7-6-17(26-20(19)22)16-8-9-25-18-10-14(23)4-5-15(16)18/h4-10,13H,11-12,24H2,1-3H3/t21-/m0/s1
InChIKeyDFOZFPXLACXZBX-NRFANRHFSA-N
XLogP5.23
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118419718) is (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3cc(F)ccc23)nc1Cl.
What is the InChIKey of (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is DFOZFPXLACXZBX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c1-13(2)11-21(3,24)12-27-19-7-6-17(26-20(19)22)16-8-9-25-18-10-14(23)4-5-15(16)18/h4-10,13H,11-12,24H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 387.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118419718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).