1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone

C17H14Cl2F2N2O3 — CID 158247389

IUPAC1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone
SMILESC=C(F)COCC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl
InChIInChI=1S/C17H14Cl2F2N2O3/c1-8(20)6-26-7-13(24)16-14(19)11(22)5-12(23-16)9-3-4-10(18)17(25-2)15(9)21/h3-5H,1,6-7H2,2H3,(H2,22,23)
InChIKeyJOJQQWXQGYTVAN-UHFFFAOYSA-N
MW403.21 g/mol
LogP4.47
Rot. Bonds7

About 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone

1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone (PubChem CID 158247389) has the molecular formula C17H14Cl2F2N2O3 and a molecular weight of 403.21 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone
PubChem CID158247389
Molecular FormulaC17H14Cl2F2N2O3
Molecular Weight403.21 g/mol
Exact Mass402.03
IUPAC Name1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone
SMILESC=C(F)COCC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl
InChIInChI=1S/C17H14Cl2F2N2O3/c1-8(20)6-26-7-13(24)16-14(19)11(22)5-12(23-16)9-3-4-10(18)17(25-2)15(9)21/h3-5H,1,6-7H2,2H3,(H2,22,23)
InChIKeyJOJQQWXQGYTVAN-UHFFFAOYSA-N
XLogP4.47
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-methylpropoxy)ethanone
CID 148662657
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 67419415
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4-chlorophenyl)methoxy]pyridine-2-carboxamide
CID 59471265
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 76853151
4-amino-3-chloro-6-(4-chloro-3-methoxy-2-prop-1-en-2-ylphenyl)pyridine-2-carboxylic acid
CID 123983131
methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90415314
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 54576070
methyl 3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-4-methylpyridine-2-carboxylate
CID 138549772
methyl 4-amino-3-chloro-6-[4-chloro-2-fluoro-3-(methylamino)phenyl]pyridine-2-carboxylate
CID 68598377
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 67420246
4-amino-3-chloro-6-(5-chloro-2-fluoro-3-methoxy-4-methylphenyl)pyridine-2-carboxylic acid
CID 150425792

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone (CID 158247389) is 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone is C=C(F)COCC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.
What is the InChIKey of 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone?
The InChIKey is JOJQQWXQGYTVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O3/c1-8(20)6-26-7-13(24)16-14(19)11(22)5-12(23-16)9-3-4-10(18)17(25-2)15(9)21/h3-5H,1,6-7H2,2H3,(H2,22,23).
What are the key properties of 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone?
1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone has a molecular weight of 403.21 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl]-2-(2-fluoroprop-2-enoxy)ethanone is sourced from PubChem (CID 158247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).