2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one

C28H28F3N5O3 — CID 69162514

IUPAC2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one
SMILESCc1cc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1
InChIInChI=1S/C28H28F3N5O3/c1-16(2)33-24-12-23(18-8-17(3)9-19(10-18)26-13-32-15-39-26)34-36(27(24)38)25-11-20(35-7-6-21(37)14-35)4-5-22(25)28(29,30)31/h4-5,8-13,15-16,21,33,37H,6-7,14H2,1-3H3
InChIKeyQJFDMTVDCLGCBO-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.27
Rot. Bonds6

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

2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one (PubChem CID 69162514) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one
PubChem CID69162514
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one
SMILESCc1cc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1
InChIInChI=1S/C28H28F3N5O3/c1-16(2)33-24-12-23(18-8-17(3)9-19(10-18)26-13-32-15-39-26)34-36(27(24)38)25-11-20(35-7-6-21(37)14-35)4-5-22(25)28(29,30)31/h4-5,8-13,15-16,21,33,37H,6-7,14H2,1-3H3
InChIKeyQJFDMTVDCLGCBO-UHFFFAOYSA-N
XLogP5.27
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one?
The IUPAC name of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one (CID 69162514) is 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one is Cc1cc(-c2cc(NC(C)C)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1.
What is the InChIKey of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one?
The InChIKey is QJFDMTVDCLGCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-16(2)33-24-12-23(18-8-17(3)9-19(10-18)26-13-32-15-39-26)34-36(27(24)38)25-11-20(35-7-6-21(37)14-35)4-5-22(25)28(29,30)31/h4-5,8-13,15-16,21,33,37H,6-7,14H2,1-3H3.
What are the key properties of 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one?
2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one has a molecular weight of 539.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-(propan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 69162514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).