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

C17H15Cl2FN4O3S — CID 11633681

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(S(C)(=O)=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FN4O3S/c1-9(15-12(18)3-4-13(20)16(15)19)27-14-5-10(6-22-17(14)21)11-7-23-24(8-11)28(2,25)26/h3-9H,1-2H3,(H2,21,22)
InChIKeyKHLUSSWRALKQNQ-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.92
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine (PubChem CID 11633681) has the molecular formula C17H15Cl2FN4O3S and a molecular weight of 445.30 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine
PubChem CID11633681
Molecular FormulaC17H15Cl2FN4O3S
Molecular Weight445.30 g/mol
Exact Mass444.02
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(S(C)(=O)=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H15Cl2FN4O3S/c1-9(15-12(18)3-4-13(20)16(15)19)27-14-5-10(6-22-17(14)21)11-7-23-24(8-11)28(2,25)26/h3-9H,1-2H3,(H2,21,22)
InChIKeyKHLUSSWRALKQNQ-UHFFFAOYSA-N
XLogP3.92
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylsulfonylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine (CID 11633681) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine is CC(Oc1cc(-c2cnn(S(C)(=O)=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is KHLUSSWRALKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O3S/c1-9(15-12(18)3-4-13(20)16(15)19)27-14-5-10(6-22-17(14)21)11-7-23-24(8-11)28(2,25)26/h3-9H,1-2H3,(H2,21,22).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 445.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylsulfonylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 11633681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).