[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone

C23H21Cl2FN4O3 — CID 24959292

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H21Cl2FN4O3/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(28-29-22(19)27)14-2-4-15(5-3-14)23(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H2,27,29)
InChIKeyAXDOBELRRBVJJK-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.78
Rot. Bonds5

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 24959292) has the molecular formula C23H21Cl2FN4O3 and a molecular weight of 491.35 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID24959292
Molecular FormulaC23H21Cl2FN4O3
Molecular Weight491.35 g/mol
Exact Mass490.10
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC(Oc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H21Cl2FN4O3/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(28-29-22(19)27)14-2-4-15(5-3-14)23(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H2,27,29)
InChIKeyAXDOBELRRBVJJK-UHFFFAOYSA-N
XLogP4.78
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone (CID 24959292) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone is CC(Oc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is AXDOBELRRBVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O3/c1-13(20-16(24)6-7-17(26)21(20)25)33-19-12-18(28-29-22(19)27)14-2-4-15(5-3-14)23(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H2,27,29).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 491.35 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 24959292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).