2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-3-one

C29H28F3N5O3 — CID 69159736

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

2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 69159736) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 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-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-3-one
• PubChem CID: 69159736
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-3-one
• SMILES: Cc1cc(-c2cc(N3CCCC3)c(=O)n(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)n2)cc(-c2cnco2)c1
• InChI: InChI=1S/C29H28F3N5O3/c1-18-10-19(12-20(11-18)27-15-33-17-40-27)24-14-26(35-7-2-3-8-35)28(39)37(34-24)25-13-21(36-9-6-22(38)16-36)4-5-23(25)29(30,31)32/h4-5,10-15,17,22,38H,2-3,6-9,16H2,1H3
• InChIKey: NIYMNNYGVUVIQZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 87.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-1-ylpyridazin-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-pyrrolidin-1-ylpyridazin-3-one (CID 69159736) is 2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-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-pyrrolidin-1-ylpyridazin-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-pyrrolidin-1-ylpyridazin-3-one is Cc1cc(-c2cc(N3CCCC3)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-pyrrolidin-1-ylpyridazin-3-one?

The InChIKey is NIYMNNYGVUVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-18-10-19(12-20(11-18)27-15-33-17-40-27)24-14-26(35-7-2-3-8-35)28(39)37(34-24)25-13-21(36-9-6-22(38)16-36)4-5-23(25)29(30,31)32/h4-5,10-15,17,22,38H,2-3,6-9,16H2,1H3.

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-pyrrolidin-1-ylpyridazin-3-one?

2-[5-(3-hydroxypyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-6-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-4-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 551.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 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-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 69159736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).