3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine

C19H19Cl2FN4O — CID 11625675

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H19Cl2FN4O/c1-10(2)26-9-13(8-25-26)12-6-16(19(23)24-7-12)27-11(3)17-14(20)4-5-15(22)18(17)21/h4-11H,1-3H3,(H2,23,24)
InChIKeyJHPYCETZLQWNOY-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.69
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 11625675) has the molecular formula C19H19Cl2FN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID11625675
Molecular FormulaC19H19Cl2FN4O
Molecular Weight409.29 g/mol
Exact Mass408.09
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H19Cl2FN4O/c1-10(2)26-9-13(8-25-26)12-6-16(19(23)24-7-12)27-11(3)17-14(20)4-5-15(22)18(17)21/h4-11H,1-3H3,(H2,23,24)
InChIKeyJHPYCETZLQWNOY-UHFFFAOYSA-N
XLogP5.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine (CID 11625675) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cnn(C(C)C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is JHPYCETZLQWNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O/c1-10(2)26-9-13(8-25-26)12-6-16(19(23)24-7-12)27-11(3)17-14(20)4-5-15(22)18(17)21/h4-11H,1-3H3,(H2,23,24).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 409.29 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-propan-2-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 11625675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).