[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C19H20FN5O3 — CID 67399290

IUPAC[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)nn1
InChIInChI=1S/C19H20FN5O3/c1-19(2,3)18(26)27-11-25-10-17(23-24-25)16-9-13(6-7-22-16)28-12-4-5-15(21)14(20)8-12/h4-10H,11,21H2,1-3H3
InChIKeyXNOYDFDPEZBQCW-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.40
Rot. Bonds5

About [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 67399290) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID67399290
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)nn1
InChIInChI=1S/C19H20FN5O3/c1-19(2,3)18(26)27-11-25-10-17(23-24-25)16-9-13(6-7-22-16)28-12-4-5-15(21)14(20)8-12/h4-10H,11,21H2,1-3H3
InChIKeyXNOYDFDPEZBQCW-UHFFFAOYSA-N
XLogP3.40
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylate
CID 23153051
4-(4-amino-3-fluorophenoxy)-N-(1,1-dihydroxyethyl)pyridine-2-carboxamide
CID 91282385
ethyl 3-[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]thiophen-2-yl]propanoate
CID 144842234
[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276332
2-[4-(4-amino-3-fluorophenoxy)pyrimidin-2-yl]-2-oxoacetamide
CID 141110312
2-fluoro-4-[[2-(1,3-oxazol-5-yl)-4-pyridinyl]oxy]aniline
CID 59825584
ethyl 2-(4-amino-3-fluorophenoxy)-4-methylpyrimidine-5-carboxylate
CID 83180062
[2-fluoro-4-[[2-(1,2-oxazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68761665
2-fluoro-4-[(2-pyrazol-1-yl-4-pyridinyl)oxy]aniline
CID 59825594
1-[2-fluoro-4-[[2-(1-methyltriazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 68796974
[3-(4-amino-3-fluorophenoxy)phenyl] acetate
CID 146292003
4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-fluoroaniline
CID 105362901

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 67399290) is [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(-c2cc(Oc3ccc(N)c(F)c3)ccn2)nn1.
What is the InChIKey of [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XNOYDFDPEZBQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-19(2,3)18(26)27-11-25-10-17(23-24-25)16-9-13(6-7-22-16)28-12-4-5-15(21)14(20)8-12/h4-10H,11,21H2,1-3H3.
What are the key properties of [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 385.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-3-fluorophenoxy)-2-pyridinyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).