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

C20H18Cl2FN3O2 — CID 155523499

IUPAC4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-3-26-7-6-12(9-17(26)27)13-8-16(20(24)25-10-13)28-11(2)18-14(21)4-5-15(23)19(18)22/h4-11H,3H2,1-2H3,(H2,24,25)/t11-/m1/s1
InChIKeyIGHVDHNORPFTMD-LLVKDONJSA-N
MW422.29 g/mol
LogP5.10
Rot. Bonds5

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

4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one (PubChem CID 155523499) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one
PubChem CID155523499
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one
SMILESCCn1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-3-26-7-6-12(9-17(26)27)13-8-16(20(24)25-10-13)28-11(2)18-14(21)4-5-15(23)19(18)22/h4-11H,3H2,1-2H3,(H2,24,25)/t11-/m1/s1
InChIKeyIGHVDHNORPFTMD-LLVKDONJSA-N
XLogP5.10
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 55.10
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one?
The IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one (CID 155523499) is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one.
What is the SMILES notation for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one?
The canonical SMILES for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one is CCn1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1=O.
What is the InChIKey of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one?
The InChIKey is IGHVDHNORPFTMD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c1-3-26-7-6-12(9-17(26)27)13-8-16(20(24)25-10-13)28-11(2)18-14(21)4-5-15(23)19(18)22/h4-11H,3H2,1-2H3,(H2,24,25)/t11-/m1/s1.
What are the key properties of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one?
4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one has a molecular weight of 422.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1-ethylpyridin-2-one is sourced from PubChem (CID 155523499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).