[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate

C22H23Cl2FN6O3 — CID 87262498

IUPAC[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate
SMILESCC(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN6O3/c1-12(19-16(23)3-4-17(25)20(19)24)33-22-21(30-34-13(2)32)27-10-18(29-22)14-9-28-31(11-14)15-5-7-26-8-6-15/h3-4,9-12,15,26H,5-8H2,1-2H3,(H,27,30)/t12-/m1/s1
InChIKeyZMELUGGTUGPWHR-GFCCVEGCSA-N
MW509.37 g/mol
LogP4.74
Rot. Bonds7

About [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate

[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate (PubChem CID 87262498) has the molecular formula C22H23Cl2FN6O3 and a molecular weight of 509.37 g/mol. Its IUPAC name is [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate.

Molecular Properties

Compound Name[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate
PubChem CID87262498
Molecular FormulaC22H23Cl2FN6O3
Molecular Weight509.37 g/mol
Exact Mass508.12
IUPAC Name[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate
SMILESCC(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN6O3/c1-12(19-16(23)3-4-17(25)20(19)24)33-22-21(30-34-13(2)32)27-10-18(29-22)14-9-28-31(11-14)15-5-7-26-8-6-15/h3-4,9-12,15,26H,5-8H2,1-2H3,(H,27,30)/t12-/m1/s1
InChIKeyZMELUGGTUGPWHR-GFCCVEGCSA-N
XLogP4.74
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?
The IUPAC name of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate (CID 87262498) is [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate.
What is the SMILES notation for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?
The canonical SMILES for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate is CC(=O)ONc1ncc(-c2cnn(C3CCNCC3)c2)nc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?
The InChIKey is ZMELUGGTUGPWHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O3/c1-12(19-16(23)3-4-17(25)20(19)24)33-22-21(30-34-13(2)32)27-10-18(29-22)14-9-28-31(11-14)15-5-7-26-8-6-15/h3-4,9-12,15,26H,5-8H2,1-2H3,(H,27,30)/t12-/m1/s1.
What are the key properties of [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate?
[[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate has a molecular weight of 509.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]amino] acetate is sourced from PubChem (CID 87262498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).