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

C28H22F3N5O3 — CID 69162380

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

7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69162380) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
• PubChem CID: 69162380
• Molecular Formula: C28H22F3N5O3
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.17
• IUPAC Name: 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
• SMILES: Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CC[C@@H](O)C4)ccc3C(F)(F)F)c(=O)c3ncccc23)c1
• InChI: InChI=1S/C28H22F3N5O3/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/h2-5,7,9-13,15,20,37H,6,8,14H2,1H3/t20-/m1/s1
• InChIKey: OQPUYHKENCJOKI-HXUWFJFHSA-N
• XLogP: 5.00
• TPSA: 97.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69162380) is 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

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

The canonical SMILES for 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CC[C@@H](O)C4)ccc3C(F)(F)F)c(=O)c3ncccc23)c1.

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

The InChIKey is OQPUYHKENCJOKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H22F3N5O3/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/h2-5,7,9-13,15,20,37H,6,8,14H2,1H3/t20-/m1/s1.

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

7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 533.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69162380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).