2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one

C20H14Cl2FN3O2 — CID 91156097

IUPAC2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
SMILES[H]/N=C(\c1ccc(Cl)cc1F)C(C(=O)c1ccc(Cl)nc1)C(O)c1cccnc1
InChIInChI=1S/C20H14Cl2FN3O2/c21-13-4-5-14(15(23)8-13)18(24)17(19(27)11-2-1-7-25-9-11)20(28)12-3-6-16(22)26-10-12/h1-10,17,19,24,27H/b24-18+
InChIKeyNCYIVFVMDDYKGA-HKOYGPOVSA-N
MW418.26 g/mol
LogP4.52
Rot. Bonds6

About 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one

2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one (PubChem CID 91156097) has the molecular formula C20H14Cl2FN3O2 and a molecular weight of 418.26 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
PubChem CID91156097
Molecular FormulaC20H14Cl2FN3O2
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Name2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
SMILES[H]/N=C(\c1ccc(Cl)cc1F)C(C(=O)c1ccc(Cl)nc1)C(O)c1cccnc1
InChIInChI=1S/C20H14Cl2FN3O2/c21-13-4-5-14(15(23)8-13)18(24)17(19(27)11-2-1-7-25-9-11)20(28)12-3-6-16(22)26-10-12/h1-10,17,19,24,27H/b24-18+
InChIKeyNCYIVFVMDDYKGA-HKOYGPOVSA-N
XLogP4.52
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one (CID 91156097) is 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one is [H]/N=C(\c1ccc(Cl)cc1F)C(C(=O)c1ccc(Cl)nc1)C(O)c1cccnc1.
What is the InChIKey of 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The InChIKey is NCYIVFVMDDYKGA-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O2/c21-13-4-5-14(15(23)8-13)18(24)17(19(27)11-2-1-7-25-9-11)20(28)12-3-6-16(22)26-10-12/h1-10,17,19,24,27H/b24-18+.
What are the key properties of 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one has a molecular weight of 418.26 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 91156097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).