[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate

C22H24FN3O4 — CID 173323163

IUPAC[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate
SMILESCC(C)(C)ON=C(Oc1cccnc1C(=O)c1cc(F)c(C#N)cc1O)C(C)(C)C
InChIInChI=1S/C22H24FN3O4/c1-21(2,3)20(26-30-22(4,5)6)29-17-8-7-9-25-18(17)19(28)14-11-15(23)13(12-24)10-16(14)27/h7-11,27H,1-6H3
InChIKeyDQEODKHENNMZQY-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.58
Rot. Bonds4

About [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate

[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate (PubChem CID 173323163) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate.

Molecular Properties

Compound Name[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate
PubChem CID173323163
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate
SMILESCC(C)(C)ON=C(Oc1cccnc1C(=O)c1cc(F)c(C#N)cc1O)C(C)(C)C
InChIInChI=1S/C22H24FN3O4/c1-21(2,3)20(26-30-22(4,5)6)29-17-8-7-9-25-18(17)19(28)14-11-15(23)13(12-24)10-16(14)27/h7-11,27H,1-6H3
InChIKeyDQEODKHENNMZQY-UHFFFAOYSA-N
XLogP4.58
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?
The IUPAC name of [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate (CID 173323163) is [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate.
What is the SMILES notation for [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?
The canonical SMILES for [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate is CC(C)(C)ON=C(Oc1cccnc1C(=O)c1cc(F)c(C#N)cc1O)C(C)(C)C.
What is the InChIKey of [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?
The InChIKey is DQEODKHENNMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-21(2,3)20(26-30-22(4,5)6)29-17-8-7-9-25-18(17)19(28)14-11-15(23)13(12-24)10-16(14)27/h7-11,27H,1-6H3.
What are the key properties of [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate?
[2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate has a molecular weight of 413.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyano-5-fluoro-2-hydroxybenzoyl)-3-pyridinyl] 2,2-dimethyl-N-[(2-methylpropan-2-yl)oxy]propanimidate is sourced from PubChem (CID 173323163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).