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

C29H24F3N5O2 — CID 143463168

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

3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 143463168) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
• PubChem CID: 143463168
• Molecular Formula: C29H24F3N5O2
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one
• SMILES: Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3ncc(C)cc23)c1
• InChI: InChI=1S/C29H24F3N5O2/c1-17-9-19(25-15-33-16-39-25)12-20(10-17)26-22-11-18(2)14-34-27(22)28(38)37(35-26)24-13-21(36-7-3-4-8-36)5-6-23(24)29(30,31)32/h5-6,9-16H,3-4,7-8H2,1-2H3
• InChIKey: HEYIRAILEAZHAJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 77.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 143463168) is 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one.

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

The canonical SMILES for 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCCC4)ccc3C(F)(F)F)c(=O)c3ncc(C)cc23)c1.

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

The InChIKey is HEYIRAILEAZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-17-9-19(25-15-33-16-39-25)12-20(10-17)26-22-11-18(2)14-34-27(22)28(38)37(35-26)24-13-21(36-7-3-4-8-36)5-6-23(24)29(30,31)32/h5-6,9-16H,3-4,7-8H2,1-2H3.

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

3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 531.54 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 143463168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).