N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine

C19H23ClFN3O — CID 123472685

IUPACN-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine
SMILESC=NC(C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C
InChIInChI=1S/C19H23ClFN3O/c1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,5,9,11H2,1-4H3
InChIKeyYQGVVZZNPQGMJY-UHFFFAOYSA-N
MW363.86 g/mol
LogP5.13
Rot. Bonds7

About N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine

N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine (PubChem CID 123472685) has the molecular formula C19H23ClFN3O and a molecular weight of 363.86 g/mol. Its IUPAC name is N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine.

Molecular Properties

Compound NameN-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine
PubChem CID123472685
Molecular FormulaC19H23ClFN3O
Molecular Weight363.86 g/mol
Exact Mass363.15
IUPAC NameN-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine
SMILESC=NC(C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C
InChIInChI=1S/C19H23ClFN3O/c1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,5,9,11H2,1-4H3
InChIKeyYQGVVZZNPQGMJY-UHFFFAOYSA-N
XLogP5.13
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.86
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine?
The IUPAC name of N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine (CID 123472685) is N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine.
What is the SMILES notation for N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine?
The canonical SMILES for N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine is C=NC(C)(COc1ccc(-c2cc(Cl)ncc2F)nc1C)CC(C)C.
What is the InChIKey of N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine?
The InChIKey is YQGVVZZNPQGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O/c1-12(2)9-19(4,22-5)11-25-17-7-6-16(24-13(17)3)14-8-18(20)23-10-15(14)21/h6-8,10,12H,5,9,11H2,1-4H3.
What are the key properties of N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine?
N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine has a molecular weight of 363.86 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(2-chloro-5-fluoro-4-pyridinyl)-2-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]methanimine is sourced from PubChem (CID 123472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).