4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

C19H19Cl2FN4O2 — CID 10002512

IUPAC4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCc3cnc[nH]3)c2Cl)ccc1O
InChIInChI=1S/C19H19Cl2FN4O2/c1-10(2)13-7-12(3-4-14(13)27)28-17-15(20)18(22)26-19(16(17)21)24-6-5-11-8-23-9-25-11/h3-4,7-10,27H,5-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXQJQXEXHDLSVQT-UHFFFAOYSA-N
MW425.29 g/mol
LogP5.53
Rot. Bonds7

About 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 10002512) has the molecular formula C19H19Cl2FN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
PubChem CID10002512
Molecular FormulaC19H19Cl2FN4O2
Molecular Weight425.29 g/mol
Exact Mass424.09
IUPAC Name4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCc3cnc[nH]3)c2Cl)ccc1O
InChIInChI=1S/C19H19Cl2FN4O2/c1-10(2)13-7-12(3-4-14(13)27)28-17-15(20)18(22)26-19(16(17)21)24-6-5-11-8-23-9-25-11/h3-4,7-10,27H,5-6H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyXQJQXEXHDLSVQT-UHFFFAOYSA-N
XLogP5.53
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.29
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 10002512) is 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCc3cnc[nH]3)c2Cl)ccc1O.
What is the InChIKey of 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The InChIKey is XQJQXEXHDLSVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O2/c1-10(2)13-7-12(3-4-14(13)27)28-17-15(20)18(22)26-19(16(17)21)24-6-5-11-8-23-9-25-11/h3-4,7-10,27H,5-6H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 425.29 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 10002512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).