1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone

C21H14Cl2N4O2 — CID 141407143

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1cccnc1
InChIInChI=1S/C21H14Cl2N4O2/c1-11(28)14-10-25-18-5-4-17(12-7-15(22)21(29)16(23)8-12)27-20(18)19(14)26-13-3-2-6-24-9-13/h2-10,29H,1H3,(H,25,26)
InChIKeySAOOGYNENUSWCF-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.65
Rot. Bonds4

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone (PubChem CID 141407143) has the molecular formula C21H14Cl2N4O2 and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone
PubChem CID141407143
Molecular FormulaC21H14Cl2N4O2
Molecular Weight425.28 g/mol
Exact Mass424.05
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1cccnc1
InChIInChI=1S/C21H14Cl2N4O2/c1-11(28)14-10-25-18-5-4-17(12-7-15(22)21(29)16(23)8-12)27-20(18)19(14)26-13-3-2-6-24-9-13/h2-10,29H,1H3,(H,25,26)
InChIKeySAOOGYNENUSWCF-UHFFFAOYSA-N
XLogP5.65
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone (CID 141407143) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1cccnc1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone?
The InChIKey is SAOOGYNENUSWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O2/c1-11(28)14-10-25-18-5-4-17(12-7-15(22)21(29)16(23)8-12)27-20(18)19(14)26-13-3-2-6-24-9-13/h2-10,29H,1H3,(H,25,26).
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone has a molecular weight of 425.28 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 141407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).