2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C17H11F4N5O3 — CID 177358169

IUPAC2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cn[nH]c(=O)c1
InChIInChI=1S/C17H11F4N5O3/c18-9-1-2-13(12(22)4-9)29-16-11(3-8(6-23-16)17(19,20)21)15(28)25-10-5-14(27)26-24-7-10/h1-7H,22H2,(H2,25,26,27,28)
InChIKeyDOXMRJRWGKVGSE-UHFFFAOYSA-N
MW409.30 g/mol
LogP2.95
Rot. Bonds4

About 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177358169) has the molecular formula C17H11F4N5O3 and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID177358169
Molecular FormulaC17H11F4N5O3
Molecular Weight409.30 g/mol
Exact Mass409.08
IUPAC Name2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cn[nH]c(=O)c1
InChIInChI=1S/C17H11F4N5O3/c18-9-1-2-13(12(22)4-9)29-16-11(3-8(6-23-16)17(19,20)21)15(28)25-10-5-14(27)26-24-7-10/h1-7H,22H2,(H2,25,26,27,28)
InChIKeyDOXMRJRWGKVGSE-UHFFFAOYSA-N
XLogP2.95
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358352
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177357924
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967839
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358066
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151376738
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151015231
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151579165
2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170650153
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 177358169) is 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is Nc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cn[nH]c(=O)c1.
What is the InChIKey of 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is DOXMRJRWGKVGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O3/c18-9-1-2-13(12(22)4-9)29-16-11(3-8(6-23-16)17(19,20)21)15(28)25-10-5-14(27)26-24-7-10/h1-7H,22H2,(H2,25,26,27,28).
What are the key properties of 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 409.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177358169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).