2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one

C17H17F4N3O2 — CID 142466693

IUPAC2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one
SMILES[H]/N=C(/c1c(NCC(C)C)[nH]c(-c2ccccc2F)c(O)c1=O)C(F)(F)F
InChIInChI=1S/C17H17F4N3O2/c1-8(2)7-23-16-11(15(22)17(19,20)21)13(25)14(26)12(24-16)9-5-3-4-6-10(9)18/h3-6,8,22,26H,7H2,1-2H3,(H2,23,24,25)/b22-15-
InChIKeyQLUZPUUYBXBKHX-JCMHNJIXSA-N
MW371.33 g/mol
LogP3.88
Rot. Bonds5

About 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one

2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one (PubChem CID 142466693) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one
PubChem CID142466693
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Name2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one
SMILES[H]/N=C(/c1c(NCC(C)C)[nH]c(-c2ccccc2F)c(O)c1=O)C(F)(F)F
InChIInChI=1S/C17H17F4N3O2/c1-8(2)7-23-16-11(15(22)17(19,20)21)13(25)14(26)12(24-16)9-5-3-4-6-10(9)18/h3-6,8,22,26H,7H2,1-2H3,(H2,23,24,25)/b22-15-
InChIKeyQLUZPUUYBXBKHX-JCMHNJIXSA-N
XLogP3.88
TPSA88.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one?
The IUPAC name of 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one (CID 142466693) is 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one is [H]/N=C(/c1c(NCC(C)C)[nH]c(-c2ccccc2F)c(O)c1=O)C(F)(F)F.
What is the InChIKey of 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one?
The InChIKey is QLUZPUUYBXBKHX-JCMHNJIXSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-8(2)7-23-16-11(15(22)17(19,20)21)13(25)14(26)12(24-16)9-5-3-4-6-10(9)18/h3-6,8,22,26H,7H2,1-2H3,(H2,23,24,25)/b22-15-.
What are the key properties of 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one?
2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one has a molecular weight of 371.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-hydroxy-6-(2-methylpropylamino)-5-(2,2,2-trifluoroethanimidoyl)-1H-pyridin-4-one is sourced from PubChem (CID 142466693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).