(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

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Launch Full Analysis

Related Compounds

N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine
CID 123472685
(2S)-1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-N,2,4-trimethylpentan-2-amine;methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamate
CID 158710575
tert-butyl N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137495428
(2S)-2,4-dimethyl-1-[(2-methyl-6-quinolin-4-yl-3-pyridinyl)oxy]pentan-2-amine
CID 118429691
2,4-dimethyl-1-[[2-methyl-6-(2-methylimidazo[1,2-b]pyridazin-8-yl)-3-pyridinyl]oxy]pentan-2-amine
CID 137459453
(2S)-1-[[2-chloro-6-(7-fluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118419718
[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
1-(4-bromo-2-fluorophenoxy)-2,4-dimethylpentan-2-amine
CID 123551624
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]pyrimidin-2-yl] carbamate
CID 175073261
(4S)-5-[[6-(2-chloro-5-fluoro-4-pyridinyl)-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 135282879
[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687

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).