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

C21H23Cl2FN6O — CID 11619647

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine
SMILESCC(Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26)
InChIKeyKEQQAJTTZPKZSZ-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.77
Rot. Bonds5

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

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine (PubChem CID 11619647) has the molecular formula C21H23Cl2FN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine
PubChem CID11619647
Molecular FormulaC21H23Cl2FN6O
Molecular Weight465.36 g/mol
Exact Mass464.13
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine
SMILESCC(Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26)
InChIKeyKEQQAJTTZPKZSZ-UHFFFAOYSA-N
XLogP4.77
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.77
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-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine (CID 11619647) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine is CC(Oc1nc(-c2cnn(C3CCN(C)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine?
The InChIKey is KEQQAJTTZPKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O/c1-12(18-15(22)3-4-16(24)19(18)23)31-21-20(25)26-10-17(28-21)13-9-27-30(11-13)14-5-7-29(2)8-6-14/h3-4,9-12,14H,5-8H2,1-2H3,(H2,25,26).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine has a molecular weight of 465.36 g/mol, XLogP of 4.77, 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-amine is sourced from PubChem (CID 11619647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).