4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one

C28H21F3N4O4 — CID 69159810

IUPAC4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(-c3ccc(=O)oc3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H21F3N4O4/c1-3-33-23-12-22(19-8-16(2)9-20(10-19)25-13-32-15-39-25)34-35(27(23)37)24-11-17(4-6-21(24)28(29,30)31)18-5-7-26(36)38-14-18/h4-15,33H,3H2,1-2H3
InChIKeyMFDOEGNMKCOSJG-UHFFFAOYSA-N
MW534.49 g/mol
LogP5.93
Rot. Bonds6

About 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one

4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 69159810) has the molecular formula C28H21F3N4O4 and a molecular weight of 534.49 g/mol. Its IUPAC name is 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID69159810
Molecular FormulaC28H21F3N4O4
Molecular Weight534.49 g/mol
Exact Mass534.15
IUPAC Name4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(-c3ccc(=O)oc3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H21F3N4O4/c1-3-33-23-12-22(19-8-16(2)9-20(10-19)25-13-32-15-39-25)34-35(27(23)37)24-11-17(4-6-21(24)28(29,30)31)18-5-7-26(36)38-14-18/h4-15,33H,3H2,1-2H3
InChIKeyMFDOEGNMKCOSJG-UHFFFAOYSA-N
XLogP5.93
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one (CID 69159810) is 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one is CCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(-c3ccc(=O)oc3)ccc2C(F)(F)F)c1=O.
What is the InChIKey of 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is MFDOEGNMKCOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O4/c1-3-33-23-12-22(19-8-16(2)9-20(10-19)25-13-32-15-39-25)34-35(27(23)37)24-11-17(4-6-21(24)28(29,30)31)18-5-7-26(36)38-14-18/h4-15,33H,3H2,1-2H3.
What are the key properties of 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 534.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(6-oxopyran-3-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 69159810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).