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

C21H22Cl2FN5O — CID 11719356

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)
InChIKeyCCASRZWPCOLUMW-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.04
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (PubChem CID 11719356) has the molecular formula C21H22Cl2FN5O and a molecular weight of 450.35 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
PubChem CID11719356
Molecular FormulaC21H22Cl2FN5O
Molecular Weight450.35 g/mol
Exact Mass449.12
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILESCC(Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)
InChIKeyCCASRZWPCOLUMW-UHFFFAOYSA-N
XLogP5.04
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.04
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-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (CID 11719356) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is CC(Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is CCASRZWPCOLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 450.35 g/mol, XLogP of 5.04, 5 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-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 11719356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).