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

C28H28F3N5O2 — CID 69160015

IUPAC4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCC(C)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H28F3N5O2/c1-4-33-24-13-23(19-9-18(3)10-20(11-19)26-14-32-16-38-26)34-36(27(24)37)25-12-21(35-8-7-17(2)15-35)5-6-22(25)28(29,30)31/h5-6,9-14,16-17,33H,4,7-8,15H2,1-3H3
InChIKeyVUOKQDLRPDTMCD-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.16
Rot. Bonds6

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

4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 69160015) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID69160015
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCC(C)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H28F3N5O2/c1-4-33-24-13-23(19-9-18(3)10-20(11-19)26-14-32-16-38-26)34-36(27(24)37)25-12-21(35-8-7-17(2)15-35)5-6-22(25)28(29,30)31/h5-6,9-14,16-17,33H,4,7-8,15H2,1-3H3
InChIKeyVUOKQDLRPDTMCD-UHFFFAOYSA-N
XLogP6.16
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-methylpyrrolidin-1-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-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one (CID 69160015) is 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-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-(3-methylpyrrolidin-1-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-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one is CCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCC(C)C3)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-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is VUOKQDLRPDTMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-4-33-24-13-23(19-9-18(3)10-20(11-19)26-14-32-16-38-26)34-36(27(24)37)25-12-21(35-8-7-17(2)15-35)5-6-22(25)28(29,30)31/h5-6,9-14,16-17,33H,4,7-8,15H2,1-3H3.
What are the key properties of 4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one?
4-(ethylamino)-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-2-[5-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 523.56 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 69160015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).