5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one

C28H20F3N5O3 — CID 69159681

About 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one

5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69159681) has the molecular formula C28H20F3N5O3 and a molecular weight of 531.49 g/mol. Its IUPAC name is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
• PubChem CID: 69159681
• Molecular Formula: C28H20F3N5O3
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.15
• IUPAC Name: 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
• SMILES: Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCC(=O)C4)ccc3C(F)(F)F)c(=O)c3ncccc23)c1
• InChI: InChI=1S/C28H20F3N5O3/c1-16-9-17(24-13-32-15-39-24)11-18(10-16)25-21-3-2-7-33-26(21)27(38)36(34-25)23-12-19(35-8-6-20(37)14-35)4-5-22(23)28(29,30)31/h2-5,7,9-13,15H,6,8,14H2,1H3
• InChIKey: BNTHZJDNGZWWDM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 94.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69159681) is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.

What is the SMILES notation for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The canonical SMILES for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCC(=O)C4)ccc3C(F)(F)F)c(=O)c3ncccc23)c1.

What is the InChIKey of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?

The InChIKey is BNTHZJDNGZWWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O3/c1-16-9-17(24-13-32-15-39-24)11-18(10-16)25-21-3-2-7-33-26(21)27(38)36(34-25)23-12-19(35-8-6-20(37)14-35)4-5-22(23)28(29,30)31/h2-5,7,9-13,15H,6,8,14H2,1H3.

What are the key properties of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one?

5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 531.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-(3-oxopyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69159681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).