3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

C25H27Cl2FN4O2 — CID 58688094

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(OCCC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O2/c1-15(23-19(26)3-4-20(28)24(23)27)34-21-12-18(14-32-25(21)29)17-2-5-22(31-13-17)33-11-8-16-6-9-30-10-7-16/h2-5,12-16,30H,6-11H2,1H3,(H2,29,32)
InChIKeyQWJMUUVFRIETBY-UHFFFAOYSA-N
MW505.42 g/mol
LogP6.08
Rot. Bonds8

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 58688094) has the molecular formula C25H27Cl2FN4O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
PubChem CID58688094
Molecular FormulaC25H27Cl2FN4O2
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(OCCC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O2/c1-15(23-19(26)3-4-20(28)24(23)27)34-21-12-18(14-32-25(21)29)17-2-5-22(31-13-17)33-11-8-16-6-9-30-10-7-16/h2-5,12-16,30H,6-11H2,1H3,(H2,29,32)
InChIKeyQWJMUUVFRIETBY-UHFFFAOYSA-N
XLogP6.08
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 58688094) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is CC(Oc1cc(-c2ccc(OCCC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
The InChIKey is QWJMUUVFRIETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O2/c1-15(23-19(26)3-4-20(28)24(23)27)34-21-12-18(14-32-25(21)29)17-2-5-22(31-13-17)33-11-8-16-6-9-30-10-7-16/h2-5,12-16,30H,6-11H2,1H3,(H2,29,32).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 505.42 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-(2-piperidin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 58688094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).