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

C23H23Cl2FN4O2 — CID 58688193

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(OC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-13(21-17(24)3-4-18(26)22(21)25)31-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)32-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30)
InChIKeyJVHCGGBQKBPVJD-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.44
Rot. Bonds6

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine (PubChem CID 58688193) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine
PubChem CID58688193
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccc(OC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H23Cl2FN4O2/c1-13(21-17(24)3-4-18(26)22(21)25)31-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)32-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30)
InChIKeyJVHCGGBQKBPVJD-UHFFFAOYSA-N
XLogP5.44
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.44
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-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine (CID 58688193) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine is CC(Oc1cc(-c2ccc(OC3CCNCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine?
The InChIKey is JVHCGGBQKBPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c1-13(21-17(24)3-4-18(26)22(21)25)31-19-10-15(12-30-23(19)27)14-2-5-20(29-11-14)32-16-6-8-28-9-7-16/h2-5,10-13,16,28H,6-9H2,1H3,(H2,27,30).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine has a molecular weight of 477.37 g/mol, XLogP of 5.44, 6 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-piperidin-4-yloxy-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 58688193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).