(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C21H22ClF2N3O — CID 118429844

IUPAC(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1Cl
InChIInChI=1S/C21H22ClF2N3O/c1-12(2)9-21(3,25)11-28-20-16(22)6-13(10-27-20)15-4-5-26-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,25H2,1-3H3/t21-/m0/s1
InChIKeyBTDNQMGJQOYVOY-NRFANRHFSA-N
MW405.88 g/mol
LogP5.37
Rot. Bonds6

About (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429844) has the molecular formula C21H22ClF2N3O and a molecular weight of 405.88 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429844
Molecular FormulaC21H22ClF2N3O
Molecular Weight405.88 g/mol
Exact Mass405.14
IUPAC Name(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1Cl
InChIInChI=1S/C21H22ClF2N3O/c1-12(2)9-21(3,25)11-28-20-16(22)6-13(10-27-20)15-4-5-26-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,25H2,1-3H3/t21-/m0/s1
InChIKeyBTDNQMGJQOYVOY-NRFANRHFSA-N
XLogP5.37
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-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-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429844) is (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1Cl.
What is the InChIKey of (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is BTDNQMGJQOYVOY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClF2N3O/c1-12(2)9-21(3,25)11-28-20-16(22)6-13(10-27-20)15-4-5-26-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,25H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 405.88 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-5-(5,7-difluoroquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).