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

C18H23ClFN3O — CID 118419797

IUPAC(2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nc(-c2ccnc(Cl)c2)c(F)cc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H23ClFN3O/c1-11(2)9-18(4,21)10-24-15-8-14(20)17(23-12(15)3)13-5-6-22-16(19)7-13/h5-8,11H,9-10,21H2,1-4H3/t18-/m0/s1
InChIKeyYNQQBUMXCJWUHF-SFHVURJKSA-N
MW351.85 g/mol
LogP4.39
Rot. Bonds6

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

(2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118419797) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118419797
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name(2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nc(-c2ccnc(Cl)c2)c(F)cc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C18H23ClFN3O/c1-11(2)9-18(4,21)10-24-15-8-14(20)17(23-12(15)3)13-5-6-22-16(19)7-13/h5-8,11H,9-10,21H2,1-4H3/t18-/m0/s1
InChIKeyYNQQBUMXCJWUHF-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-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
3-(Benzyloxy)-2-chloropyridine
CID 819374
5-[(2S)-2-aminopropoxy]-2-chloro-3-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10062782
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
5-phenyl-6-chloro-3-(2-(S)-azetidinylmethoxy)pyridine
CID 9839702
2-chloro-3-pyridin-3-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 9928945
3-(3-Chloro-4-fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 44372042
US10155760, Example 238
CID 118419882
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 66
CID 118429681

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118419797) is (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1nc(-c2ccnc(Cl)c2)c(F)cc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is YNQQBUMXCJWUHF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-11(2)9-18(4,21)10-24-15-8-14(20)17(23-12(15)3)13-5-6-22-16(19)7-13/h5-8,11H,9-10,21H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(2-chloro-4-pyridinyl)-5-fluoro-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-4-pyridinyl)-5-fluoro-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118419797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).