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

C21H21Cl2FN4O2 — CID 11612136

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)25)14-10-27-28(11-14)15-4-6-29-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,25,26)
InChIKeyVRFBKBFDZDKNBO-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.46
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 11612136) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID11612136
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)25)14-10-27-28(11-14)15-4-6-29-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,25,26)
InChIKeyVRFBKBFDZDKNBO-UHFFFAOYSA-N
XLogP5.46
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 11612136) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine is CC(Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is VRFBKBFDZDKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-26-21(18)25)14-10-27-28(11-14)15-4-6-29-7-5-15/h2-3,8-12,15H,4-7H2,1H3,(H2,25,26).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 451.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 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-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 11612136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).