6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one

C18H22F3N5O — CID 126924003

About 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924003) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one
• PubChem CID: 126924003
• Molecular Formula: C18H22F3N5O
• Molecular Weight: 381.40 g/mol
• Exact Mass: 381.18
• IUPAC Name: 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one
• SMILES: CC(C)(C)c1ccc(=O)n(CC2CCCN2c2ccc(C(F)(F)F)nn2)n1
• InChI: InChI=1S/C18H22F3N5O/c1-17(2,3)13-7-9-16(27)26(24-13)11-12-5-4-10-25(12)15-8-6-14(22-23-15)18(19,20)21/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: RIBKJZBPSAICSH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.40
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one?

The IUPAC name of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924003) is 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one.

What is the SMILES notation for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one?

The canonical SMILES for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2c2ccc(C(F)(F)F)nn2)n1.

What is the InChIKey of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one?

The InChIKey is RIBKJZBPSAICSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-17(2,3)13-7-9-16(27)26(24-13)11-12-5-4-10-25(12)15-8-6-14(22-23-15)18(19,20)21/h6-9,12H,4-5,10-11H2,1-3H3.

What are the key properties of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one?

6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 381.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).