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

C18H22ClF2N3O — CID 118429814

IUPAC(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F
InChIInChI=1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-17-14(16(20)21)6-13(9-24-17)12-4-5-23-15(19)7-12/h4-7,9,11,16H,8,10,22H2,1-3H3/t18-/m0/s1
InChIKeyZCHJRHXGHGSPDX-SFHVURJKSA-N
MW369.84 g/mol
LogP4.88
Rot. Bonds7

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

(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429814) has the molecular formula C18H22ClF2N3O and a molecular weight of 369.84 g/mol. Its IUPAC name is (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429814
Molecular FormulaC18H22ClF2N3O
Molecular Weight369.84 g/mol
Exact Mass369.14
IUPAC Name(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F
InChIInChI=1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-17-14(16(20)21)6-13(9-24-17)12-4-5-23-15(19)7-12/h4-7,9,11,16H,8,10,22H2,1-3H3/t18-/m0/s1
InChIKeyZCHJRHXGHGSPDX-SFHVURJKSA-N
XLogP4.88
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
4-(2-Chlorophenyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983836
US10155760, Example 238
CID 118419882
US10155760, Example 43
CID 118420203
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 147
CID 118429884
US10155760, Example 204
CID 118429935
2-[(3-Chlorophenyl)methoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263326
2-[(3-Fluorophenyl)methoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263327
3-Methyl-4-(piperidin-4-yl)-2-{[3-(trifluoromethyl)phenyl]methoxy}pyridine
CID 25263328

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429814) is (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F.
What is the InChIKey of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is ZCHJRHXGHGSPDX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-17-14(16(20)21)6-13(9-24-17)12-4-5-23-15(19)7-12/h4-7,9,11,16H,8,10,22H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 369.84 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2-chloro-4-pyridinyl)-3-(difluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).