4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one

C25H20Cl2FN3O2 — CID 155526256

IUPAC4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one
SMILESCC(Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30)
InChIKeyAPPXGMLAUWCONV-UHFFFAOYSA-N
MW484.36 g/mol
LogP6.13
Rot. Bonds6

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one (PubChem CID 155526256) has the molecular formula C25H20Cl2FN3O2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one
PubChem CID155526256
Molecular FormulaC25H20Cl2FN3O2
Molecular Weight484.36 g/mol
Exact Mass483.09
IUPAC Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one
SMILESCC(Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30)
InChIKeyAPPXGMLAUWCONV-UHFFFAOYSA-N
XLogP6.13
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one?
The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one (CID 155526256) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one.
What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one?
The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one is CC(Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one?
The InChIKey is APPXGMLAUWCONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30).
What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one?
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one has a molecular weight of 484.36 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-benzylpyridin-2-one is sourced from PubChem (CID 155526256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).